Theses
- Molecular Simulations for Hydrogen
Storage and Production: from quantum to force field-based
methods
Parsa Habibi, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2025.
- Molecular Simulation Applied to
Formic Acid Production
Dominika O. Wasik, PhD Thesis,
Technische Universiteit Eindhoven, Eindhoven, The Netherlands, 2024.
- Molecular Simulations of Acid
Gas Absorption into Aqueous Solvents
H. Mert Polat, PhD
thesis, Delft University of Technology, Delft, The Netherlands,
2024. Data
- Molecular simulation of nanoporous materials:
application to Metal-Organic Frameworks, zeolites, and
cyclodextrins
M. Erdos, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2022.
- Molecular simulation of deep eutectic
solvents
Hirad S. Salehi, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2022.
- Jamming in soft disk
packings
Dion Koeze, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2022.
- Kirkwood-Buff integrals from molecular
simulation
N. Dawass, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2021.
- Adsorption and separation of
C8 aromatic hydrocarbons in
zeolites
Sebastian Caro Ortiz, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2021.
- Transient mechanics of foams and
emulsions
Julia Boschan, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2021.
- NH3 condensation with plate heat
exchangers: flow patterns, heat transfer and frictional pressure
drop
Xuan Tao, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2021.
- Molecular Simulation of Phase and
Reaction Equilibria: Software and Algorithm
Development
Remco Hens, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2020.
- Transport properties of
fluids: methodology and force field improvement using molecular
dynamics simulations
Seyed Hossein Jamali, PhD thesis,
Delft University of Technology, Delft, The Netherlands, 2020.
- Thermodynamics of industrially
relevant systems: method development and
applications
Ahmadreza Rahbari, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2020.
- Upgrading waste streams with
wet compression
Vilborg Gudjonsdottir, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2020.
- Molecular Simulation of Tunable
Materials: Metal-Organic Frameworks and Ionic Liquids
Tim
Becker, PhD thesis, Delft University of Technology, Delft, The
Netherlands, 2019.
- Zeolite-based separation
and production of branched hydrocarbons
Ali
Poursaeidesfahani, PhD thesis, Delft University of Technology,
Delft, The Netherlands, 2019.
- Highly efficient absorption heat
pump and refrigeration systems based on ionic
liquids
Meng Wang, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2019.
- Mechanics of marginal solids:
length, strain, and time scales
Karsten Baumgarten, PhD
thesis, Delft University of Technology, Delft, The Netherlands,
2019.
- Hydrate slurry as cold energy
storage and distribution medium
Hongxia Zhou, PhD thesis,
Delft University of Technology, Delft, The Netherlands, 2017.
- In-line monitoring of solvents
during CO2 absorption using multivariate data
analysis
Alexandr Kachko, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2016.
- Molecular simulations of nanoscale
transformations in ionic semiconductor
nanocrystals
Zhaochuan Fan, PhD thesis, Delft University
of Technology, Delft, The Netherlands, 2016.
- Molecular Simulation of
Liquid Crystals: Phase Equilibrium and the Solubility of Gases in
Ordered Fluids
Bernardo Oyarzun Rivera, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2016.
- CO2 capture with Ionic
Liquids: Experiments and Molecular Simulations
Mahinder
Ramdin, PhD thesis, Delft University of Technology, Delft, The
Netherlands, 2015.
- Absorption of greenhouse gasses in
liquids: a molecular approach
Sayee Prasaad Balaji, PhD
thesis, Delft University of Technology, Delft, The Netherlands,
2015.
- Multicomponent adsorption of
volatile organic compounds in the liquid phase: predictive
engineering models, molecular simulations, and
experiments
Cristian Brunchi, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2015.
- Development of an equation of
state for nematic liquid crystals: towards a molecular-based
description
Thijs van Westen, PhD thesis, Delft University
of Technology, Delft, The Netherlands, 2015.
- CO2 capture with
liquid crystals: a phase equilibrium study
Mariëtte de
Groen, PhD thesis, Delft University of Technology, Delft, The
Netherlands, 2015.
- Metal-Organic Frameworks For
Adsorption Driven Energy Transformation: From Fundamentals To
Applications
Martijn F. de Lange, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2015.
- Aerosol-based Emission, Solvent
Degradation, and Corrosion in Post Combustion CO2
Capture
Purvil Khakharia, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2015.
- Mini-channel heat exchangers for
industrial distillation processes
D.M. van de Bor, PhD
thesis, Delft University of Technology, Delft, The Netherlands, 2014.
- Molecular simulation of zeolites:
heterogeneous systems at equilibrium and
non-equilibrium
S.K. Schnell, PhD thesis, Delft University
of Technology, Delft, The Netherlands, 2013.
- Novel process designs to improve
the efficiency of postcombustion carbon dioxide
capture
E. Sanchez Fernandez, PhD thesis, Delft University
of Technology, Delft, The Netherlands, 2013.
- Diffusion in Liquids: Equilibrium
Molecular Simulations and Predictive Engineering Models
X. Liu, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2013.
- Computational Study of Adsorption
and Diffusion in Zeolites with
Cations
A. García-Sánchez, PhD thesis,
Universidad Pablo de Olavide, Seville, Spain, 2012.
- Molecular simulations in
microporous materials: adsorption and separation
J.M. Castillo Sanchez, PhD thesis, Delft University of
Technology, Delft, The Netherlands, 2010.
- Molecular simulations of
capped nanocrystals
P.Z. Schapotschnikow, PhD thesis, Delft
University of Technology, Delft, The Netherlands, 2010.
- Computer simulation of zeolites:
adsorption, diffusion and dealumination
S. Ban, PhD
thesis, Utrecht University, Utrecht, The Netherlands, 2009.
- Statistics of large contact
forces in granular matter
A.R.T. van Eerd, PhD thesis, Utrecht University, Utrecht,
The Netherlands, 2008.
Book Contributions
- Molecular Simulations of Adsorption and Diffusion in
Crystalline Nanoporous Materials
D. Dubbeldam, S. Calero,
T.J.H. Vlugt, R.Q. Snurr
In: Handbook of Porous Materials, Volume
2, Characterisation and simulation of porous materials, World
Scientific, 2020. PDF
- Diffusion in Liquids: Experiments, Molecular Dynamics, and
Engineering Models
C. Peters, L. Wolff, T.J.H. Vlugt,
A. Bardow
In: Experimental Thermodynamics Volume X: Non-equilibrium
Thermodynamics with Applications
Edited by: D. Bedeaux,
S. Kjelstrup, J. Sengers
The Royal Society of Chemistry, 2015
ISBN: 978-1-78262-024-2
PDF
- Non-equilibrium thermodynamics for the description of transport
of heat and mass across a zeolite membrane
S.K. Schnell,
T.J.H. Vlugt,
S. Kjelstrup
In: Handbook
of membrane reactors: Fundamental materials science, design and
optimisation (Volume 1)
Edited by A. Basile
Woodhead
Publishing Series in Energy No. 55, 2013, ISBN-13: 978 0 85709 414 8.
- Adsorption and diffusion in porous systems
K. Malek,
T.J.H. Vlugt, B. Smit
In:
Computational Methods in Catalysis and Materials Science
Edited
by P. Sautet and R.A. van Santen
Wiley-VCH, 2009, ISBN
978-3-527-32032-5. (page 295-320)
- Molecular simulation techniques using classical force
fields
T.J.H. Vlugt, K. Malek, B. Smit
In:
Computational Methods in Catalysis and Materials Science
Edited
by P. Sautet and R.A. van Santen
Wiley-VCH, 2009, ISBN
978-3-527-32032-5. (page 123-149)
- Introduction to molecular simulation and statistical
thermodynamics
T.J.H. Vlugt, J.P.J.M. van der Eerden,
M. Dijkstra, B. Smit, D. Frenkel
ebook, 2008. ISBN:
978-90-9024432-7 PDF
Journal Publications (see
also Google Scholar)
- From Grotthuss Transfer to Conductivity: Machine Learning
Molecular Dynamics of Aqueous KOHV.J. Lagerweij,
S. Bougueroua, P. Habibi, P. Dey, M.-P. Gaigeot, O.A. Moultos,
T.J.H. Vlugt
submitted.
- TAMOF-1 for Capture and Separation of the main Flue Gas
Components
S. Gooijer, S. Capelo-Aviles, S. Sharma,
S. Giancola, J.R. Galan-Mascaros, T.J.H. Vlugt, D. Dubbeldam,
J.M. Vicent-Luna, S. Calero
submitted.
- Predictive force field for Nitric Oxide and its
dimer
T.H.G. Saji, T.J.H. Vlugt, S. Calero,
B. Bagheri
submitted.
- A closed loop process for recovery of rare earths from
polishing waste
C.R. Borra, P. Venkatesan, T.J.H. Vlugt,
S.E. Offerman, Y. Yang
submitted.
- Representative Organic Molecules Alter Spontaneous Nucleation
of CH4 Hydrate in Oceanic Sediments: a Microsecond Molecular
Simulation Study
F. Mi, Z. He, J. Pang, O.A. Moultos,
T.J.H. Vlugt, G. Jiang, F. Ning
submitted.
- Multiscale Modelling of Dimerization Thermodynamics of Formic
Acid
D.O. Wasik, S. Lasala, O. Herbinet, K. Samukov, S. Calero,
T.J.H. Vlugt
Fluid Phase Equilibria, 2025, 594, 114356. PDF
- Finite-size Effects of the Excess Entropy Computed from
Integrating the Radial Distribution Function
D. Raju,
M. Ramdin, J.M. Simon, P. Krüger, T.J.H. Vlugt
Molecular
Physics, 2025, in press. PDF
- Computing Entropy for Long Chain Alkanes Using Linear
Regression: Application to Hydroisomerization
S. Sharma,
R. Baur, M.S. Rigutto, E. Zuidema, U. Agarwal, S. Calero,
D. Dubbeldam, T.J.H. Vlugt
Entropy, 2024, 26, 1120. PDF
- Novel Pseudo-Hexagonal Montmorillonite Model and Microsecond MD
Simulations of Hydrate Formation in Mixed Clay Sediments with
Surface Defects
F. Mi, J. Pang, W. Li, O.A. Moultos, F. Ning,
T.J.H. Vlugt
J. Chem. Phys., 2024, 161, 214703. PDF
- RASPA3: A Monte Carlo Code for Computing Adsorption and
Diffusion in Nanoporous Materials and Thermodynamics Properties of
Fluids
Y.A. Ran, S. Sharma, S.R.G. Balestra, Z. Li, S. Calero,
T.J.H Vlugt, R.Q. Snurr, D. Dubbeldam
J. Chem. Phys., 2024, 161,
114106. PDF
- Prediction of Thermochemical Properties of Long-Chain Alkanes
using Linear Regression: Applications to
Hydroisomerization
S. Sharma, J.J. Sleijfer, J. op de Beek,
S. van der Zeeuw, D. Zorzos, S. Lasala, M.S. Rigutto, E. Zuidema,
U. Agarwal, R. Baur, S. Calero, D. Dubbeldam,
T.J.H. Vlugt
J. Phys. Chem. B, 2024, 128, 9619-9629. PDF
- Molecular insights into the Microscopic Behavior of
CO2 Hydrates in Oceanic Sediments: Implications for
Carbon Sequestration
F. Mi, W. Li, J. Pang, O.A. Moultos,
F. Ning, T.J.H. Vlugt
J. Phys. Chem. C, 2024, 128,
18588-18597. PDF
- Thermodynamic and transport properties of aqueous mixtures of
NaBH4, NaB(OH)4,
NaOH using the
BH4- Delft Force Field
J.R.T. Postma,
P. Habibi, P. Dey, T.J.H. Vlugt, O.A. Moultos, J.T. Padding
submitted.
- Vapor-Liquid Equilibrium Measurement, Azeotropic Studies,
Evaluating Thermodynamic and Physical Properties, Process
Simulation, and Economic Evaluation of Cyclopentylmethylether and
Methanol
K. Joshi, V.M. Parsana, P. Khirsariya, M. Ramdin,
T.J.H. Vlugt
submitted.
- Molecular insight into hydrogen storage in clathrate hydrates:
The effect of different promoters on the spontaneous nucleation of
hydrogen hydrates studied via microsecond-scale molecular dynamics
simulations
F. Mi, F. Ning, T.J.H. Vlugt,
O.A. Moultos
submitted.
- Computational Exploration of Adsorption-based Hydrogen Storage
in Mg-alkoxide Functionalized Covalent-Organic Frameworks: Force
field and Machine Learning Models
Y. Chen, G. Zhao, S. Yoon,
P. Habibi, C.S. Hong, S. Li, O.A. Moultos, P. Dey, T.J.H. Vlugt,
Y.G. Chung
ACS Applied Materials and Interfaces, 2024, 16,
61995-62009. PDF
- Molecular insights into hybrid CH4
physisorption-hydrate formation in spiral halloysite nanotubes:
Implications for energy storage
F. Mi, Z. He, J. Pang,
O.A. Moultos, T.J.H. Vlugt, F. Ning
ACS Applied Materials and
Interfaces, 2024, 16, 67587-67596. PDF
- The Impact of Metal Centers in the M-MOF-74 Series on Formic
Acid Production
D.O. Wasik, J.M. Vicent-Luna, S. Rezaie,
A. Lunda-Triguero, T.J.H. Vlugt, S. Calero
ACS Applied Materials
and Interfaces, 2024, 16, 45006-450919. PDF
- Effect of Dissolved KOH and NaCl on the Solubility of Water in
Hydrogen: A Monte Carlo Simulation Study
P. Habibi, P. Dey,
T.J.H. Vlugt, O.A. Moultos
J. Chem. Phys., 2024, 161, 054304. PDF Data
- Thermophysical Properties and Phase Behavior of CO2
with Impurities: Insight from Molecular Simulations
D. Raju,
M. Ramdin, T.J.H. Vlugt
J. Chem. Eng. Data, 2024, 69,
2735-2755. PDF
- Understanding Shape Selectivity Effects of Hydroisomerization
using a Reaction Equilibrium Model
S. Sharma, M.S. Rigutto,
E. Zuidema, U. Agarwal, R. Baur, D. Dubbeldam, T.J.H. Vlugt
Journal
of Chemical Physics, 2024, 160, 214708. PDF
- Mutual diffusivities of mixtures of carbon dioxide and hydrogen
and their solubilities in brine: Insights from molecular
simulations
T. Hulikal Chakrapani, H. Hajibeygi, O.A. Moultos,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2024, 63, 10456-10481. PDF
- Accurate Free Energies of Aqueous Electrolyte Solutions from
Molecular Simulations with Non-Polarizable Force
Fields
P. Habibi, H.M. Polat, S. Blazquez, C. Vega, P. Dey,
T.J.H. Vlugt, O.A. Moultos
Journal of Physical Chemistry Letters,
2024, 15, 4477-4485. PDF Data
- Ultrasound Enhanced Diffusion in Hydrogels: An Experimental and
Non-Equilibrium Molecular Dynamics Study
S.E.N. Price,
C. Einen, O.A. Moultos, T.J.H. Vlugt, C. de Lange Davies, E. Eiser,
A. Lervik
Journal of Chemical Physics, 2024, 160, 154906. PDF
- Generic low-density corrections to the equation of state of
chain molecules with repulsive intermolecular forces
T. van
Westen, P. Rehner, T.J.H. Vlugt, J. Gross.
Journal of Chemical
Physics, 2024, 160, 174105. PDF
- Diffusivity of CO2 in H2O: A Review of
Experimental Studies and Molecular Simulations in the bulk and in
confinement
H.M. Polat, F.M. Coelho, T.J.H. Vlugt,
L.F. Mercier Franco, I.N. Tsimpanogiannis, O.A. Moultos
Journal
of Chemical and Engineering Data, 2024, 69, 3297-3329. PDF
- The Impact of Metal Centers in the M-MOF-74 Series on Carbon
Dioxide and Hydrogen Separation
D.O. Wasik, J.M. Vicent-Luna,
A. Luna-Triguero, D. Dubbeldam, T.J.H. Vlugt, S. Calero
Separation
and Purification Technology, 2024, 339, 126539. PDF
- Interfacial tensions, solubilities, and transport properties of
the H2/H2O/NaCl system: A molecular simulation
study
W.A. van Rooijen, P. Habibi, K. Xu, P. Dey,
T.J.H. Vlugt, H. Hajibeygi, O. A. Moultos
J. Chem. Eng. Data,
2024, 69, 307-319. PDF Data
- Scaling Towards the Critical Point in the Combined
Reaction/Gibbs Ensemble
H.M Polat, S. Lasala, F. de Meyer,
C. Houriez, O.A. Moultos, T.J.H. Vlugt
Fluid Phase Equilibria,
2024, 582, 114084. PDF Data
- Application of thermodynamics at different scales to describe
the behaviour of fast reacting binary mixtures in vapour-liquid
equilibrium
S. Lasala, K. Samukov, H.M. Polat, V, Lachet,
O. Herbinet, R. Privat, J.N. Jaubert, O.A. Moultos, K. De Ras,
T.J.H. Vlugt
Chemical Engineering Journal, 2024, 483, 148961. PDF
- Microscopic Insights into Poly- and Mono-Crystalline Methane
Hydrate Dissociation in Na-Montmorillonite Pores at Static and Dynamic
Fluid Conditions
B. Fang, F. Ning, T. Lu, W. Li, O.A. Moultos,
T.J.H. Vlugt
Energy, 2024, 288, 129755. PDF
- Calculating Thermodynamic Factors for Diffusion using the
Continuous Fractional Component Monte Carlo Method
T. Hulikal
Chakrapani, H. Hajibeygi, O.A. Moultos, T.J.H. Vlugt
Journal of
Chemical Theory and Computation, 2024, 20, 333-347. PDF
- Solubilities and Self-diffusion Coefficients of Light n-alkanes
in NaCl Solutions at the temperature range (278.15-308.15) K and
pressure range (1-300) bar and Thermodynamics Properties of Their
Corresponding Hydrates at (150-290) K and (1-7000) bar
B. Fang,
P. Habibi, O.A. Moultos, T. Luc, F. Ning, T.J.H. Vlugt
Journal of
Chemical and Engineering Data, 2024, 69, 3330-3346. PDF
- Computing solubility and thermodynamics properties of
H2O2 in water
T.H.G. Saji, J.M.
Vicent-Luna, T.J.H. Vlugt, S, Calero, B. Bagheri
Journal of
Molecular Liquids, 2024, 401, 124530. PDF
- Densities, Viscosities, and Diffusivities of Loaded and
Unloaded Aqueous CO2/H2S/MDEA Mixtures: A
Molecular Dynamics Simulation Study
H.M. Polat, C. van der
Geest, F. de Meyer, C. Houriez, T.J.H. Vlugt, O.A. Moultos
Fluid
Phase Equilibria, 2023, 575, 113913. PDF Data
- Water diffusion mechanisms in bitumen studied through molecular
dynamics simulations
L. Ma, H.S. Salehi, R. Jing, S. Erkens,
T.J.H. Vlugt, O.A. Moultos, M.L. Greenfield,
A. Varveri
Construction and Building Materials, 2023, 409,
133828. PDF
- On the computation of electrical conductivities of aqueous
electrolyte solutions: Two surfaces one property
S. Blazquez,
J.L.F. Abascal, V.J. Lagerweij, P. Habibi, P. Dey, T.J.H. Vlugt,
O.A. Moultos, C. Vega
Journal of Chemical Theory and Computation,
2023, 19, 5380-5393. PDF Data
- Thermodynamic and Transport Properties of
H2/H2O/NaB(OH)4 Mixtures Using the
Delft Force Field
(DFF/B(OH)4-)
P. Habibi, J.R.T. Postma,
J.T. Padding, P. Dey, T.J.H. Vlugt,
O.A. Moultos
Ind. Eng. Chem. Res., 2023, 62, 11992-12005. PDF Data
- Solubilities of CO2, CH4,
C2H6, CO, H2, N2,
N2O, and H2S in Commercial Physical Solvents
from Monte Carlo Simulations
Q. Chen, M. Ramdin,
T.J.H. Vlugt
Molecular Simulation, 2023, 49, 1341-1349. PDF
- Transient modelling of a multi-cell alkaline electrolyzer for
crossover and safe system operation
S. Oikonomidis, M. Ramdin,
O.A. Moultos, A. Bos, T.J.H. Vlugt, A. Rahbari
International
Journal of Hydrogen Energy, 2023, 48, 34210-34228. PDF
- Solving Chemical Absorption Equilibria Using Free Energy and
Quantum Chemistry Calculations: Methodology, Limitations, and New
Open-Source Software
H.M. Polat, F. de Meyer, C. Houriez,
O.A. Moultos, T.J.H. Vlugt
Journal of Chemical Theory and
Computation, 2023, 19, 2616-2929. PDF Software Data
- Carbonation in Low Temperature CO2 Electrolyzers:
Causes, Consequences, and Solutions
M. Ramdin, O.A. Moultos,
L.J.P. van den Broeke, P. Gonugunta, P. Taheri,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2023, 62, 6843-6864. PDF
- RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption
Solution Theory Computations, and Fitting of Isotherm
Models
S. Sharma, S.R.G. Balestra, R. Baur, U. Agarwal,
E. Zuidema, M.S. Rigutto, S. Calero, T.J.H. Vlugt,
D. Dubbeldam
Molecular Simulation, 2023, 49, 893-953. PDF Software Data
- The dilatable interface of Oleosomes (Lipid Droplets) allows
their inflation and shrinkage during loading and releasing of
lipids
E. Ntone, B. Rosenbaum, S. Sridharan, S.B.J. Willems,
O.A. Moultos, T.J.H. Vlugt, M.B.J. Meinders, L.M.C. Sagis,
J.H. Bitter, C.V. Nikiforidis
Soft Matter, 2023, 19, 6355-6367. PDF
- Effects of nanobubbles on methane hydrate dissociation: A
molecular simulation study
B. Fang, O.A. Moultos, T. Lu,
J. Sun, Z. Liu, F. Ning, T.J.H. Vlugt
Fuel, 2023, 345, 128230. PDF
- Modelling of Adsorbate-Size Dependent Explicit Isotherms Using
a Segregated Approach to Account for Surface
Heterogeneities
S. Sharma, M.S. Rigutto, R. Baur, U. Agarwal,
E. Zuidema. S.R.G. Balestra, S. Calero, D.Dubbeldam,
T.J.H. Vlugt
Molecular Physics, 2023, 121, e2183721. PDF Data
- Synthesis of Formic Acid from Carbon Dioxide by Hydrogenation
Using Metal-Organic Frameworks: A Molecular Simulation
Study
D.O. Wasik, A. Martin-Calvo, J.J. Sevillano,
D. Dubbeldam, T.J.H. Vlugt, S. Calero
Chemical Engneering
Journal, 2023, 467, 143432. PDF
- Isobaric Vapor-Liquid Equilibrium Data for Tetrahydrofuran +
Acetic Acid and Tetrahydrofuran + Trichloroethylene
Mixtures
V.M. Parsana, S. Parikh, K. Ziniya, H. Dave,
P. Gadhiya, K. Joshi, D. Gandhi, T.J.H. Vlugt,
M. Ramdin
J. Chem. Eng. Data, 2023, 68, 349-357. PDF
- Transport Properties of Mixtures of Acid Gases with Aqueous
Monoethanolamine Solutions: A Molecular Dynamics
Study
H.M. Polat, F. de Meyer, C. Houriez, C. Coquelet,
O.A. Moultos, T.J.H. Vlugt
Fluid Phase Equilibria, 2023, 564,
113587. PDF
Data
- Partial Molar Properties from Single Molecular Dynamics
Simulations
T.J.H. Vlugt
Molecular Simulation, 2023, 49,
109-116. PDF
- A New Force Field for OH- for Computing
Thermodynamic and Transport Properties of H2 and
O2 in Aqueous NaOH and KOH Solutions
P. Habibi,
A. Rahbari, S. Blazquez, C. Vega, P. Dey, T.J.H. Vlugt,
O.A. Moultos
J. Phys. Chem. B, 2022, 126, 9376-9387. PDF Data
- Electrochemical Reduction of CO2 to Oxalic Acid:
Experiments, Process Modeling, and Economics
V. Boor,
J.E.B.M. Frijns, E. Perez-Gallent, E. Giling, A.T. Laitinen,
E.L. V. Goetheer, L.J.P. van den Broeke, R. Kortlever, W. de Jong,
O.A. Moultos, T.J.H. Vlugt, M. Ramdin
Ind. Eng. Chem. Res., 2022,
61, 14837-14846. PDF
- Kirkwood-Buff Integrals: from fluctuations in finite volumes to
the thermodynamic limit
J.M. Simon, P. Krüger,
S.K. Schnell, T.J.H. Vlugt, S. Kjelstrup,
D. Bedeaux
J. Chem. Phys., 2022, 157, 130901. PDF
- Solubility of CO2 in Aqueous Formic Acid Solutions
and the Effect of NaCl Addition: A Molecular Simulation
Study
D.O. Wasik, H.M. Polat, M. Ramdin, O.A. Moultos,
S. Calero, T.J.H. Vlugt
J. Phys. Chem. C, 2022, 126,
19424-19434. PDF
- Kinetics of zeolite-catalyzed heptane hydroisomerization and
hydrocracking with CBMC-modeled adsorption terms: zeolite Beta as a
large pore base case
U. Agarwal, M.S. Rigutto, E. Zuidema,
A.P.J. Jansen, A. Poursaeidesfahani, S. Sharma, D. Dubbeldam,
T.J.H. Vlugt
Journal of Catalysis, 2022, 415, 37-50. PDF Data
- Negative Effects of Inorganic Salt Invasion on the Dissociation
Kinetics of Silica-Confined Gas Hydrate via Thermal
Stimulation
B. Fang, T. Lu, L. Cheng, D. Wang, Y. Ni, B. Fan,
J. Meng, T.J.H. Vlugt, F. Ning
Energy & Fuels, 2022, 36,
6216-6228. PDF
- Solubilities and Transport Properties of CO2, Oxalic
Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic
Solvents, Methanol, and Propylene Carbonate
N. Dawass,
J. Langeveld, M. Ramdin, E.Perez-Gallent, A.A. Villanueva,
E.J.M. Gilling, J. Langerak, L.J.P. van den Broeke, T.J.H. Vlugt,
O.A. Moultos
J. Phys. Chem. B, 2022, 126,
3572-3584. PDF
- Electro-osmotic Drag and Thermodynamic Properties of Water in
Hydrated Nafion Membranes from Molecular Dynamics
A. Rahbari,
R. Hartkamp, O.A. Moultos, A. Bos, L.J.P. van den Broeke, M. Ramdin,
D. Dubbeldam, A.V. Lyulin, T.J.H. Vlugt
J. Phys. Chem. C, 2022,
126,
8121-8133. PDF
- Hydrogen Dissociation in Li-Decorated 2D Boron Hydride and
Borophene: An Ab-Initio Study
P. Habibi, T,H.G. Saji,
T.J.H. Vlugt, O.A. Moultos, P. Dey
Applied Surface Science, 2022,
603, 154323. PDF Data
- The Influence of UiO-66 Metal Organic Framework Structural
Defects on Adsorption and Separation of Hexane
Isomers
A. Slawek, G. Jajko, K. Ogorzaly, D. Dubbeldam,
T.J.H. Vlugt, W. Makowski
Chemistry: A European Journal, 2022, 28,
e20220003. PDF
- Surface coverage effects are essential for understanding
selectivity trends in electrochemical CO2
reduction
A.R.T. Morrison, M. Ramdin, L.J.P. van der Broeke,
W. de Jong, T.J.H. Vlugt, R. Kortlever
J. Phys. Chem. C, 2022, 126,
11927-11936. PDF
- Mass transport limitations in electrochemical conversion of
CO2 to formic acid at high pressure
S. Chinnathambi,
T.J.H. Vlugt, M. Ramdin
Electrochem, 2022, 3,
549-569. PDF
- Electroreduction of CO2/CO to
C2-Products: Process Modeling, Downstream Separation,
System Integration, and Economic Analysis
M. Ramdin, B. De Mot,
A.R.T. Morrison, T. Breugelmans, L.J.P. van den Broeke,
J.P.M. Trusler, R. Kortlever, W. de Jong, O.A. Moultos, P. Xiao,
P.A. Webley, T.J.H. Vlugt
Ind. Eng. Chem. Res., 2021, 60,
17862-17880. PDF
- Interfacial properties of hydrophobic deep eutectic solvents
with water
H.S. Salehi, O.A. Moultos,
T.J.H. Vlugt
J. Phys. Chem. B., 2021, 125,
12303-12314. PDF
- Vapor pressures and compositions of choline chloride urea and
choline chloride ethylene glycol deep eutectic solvents from molecular
simulation
H.S. Salehi, H.M. Polat, F. de Meyer, C. Houriez,
C. Coquelet, T.J.H. Vlugt, O.A. Moultos
J. Chem. Phys., 2021, 155,
114504. PDF
- Reactive grand-canonical Monte Carlo simulations for modeling
hydration of MgCl2
K. Heijmans, I.C. Tranca,
M.W. Chang, T.J.H. Vlugt, S.V. Gaastra-Nedea, D.M.J. Smeulders
ACS
Omega, 2021, 6,
32475-32484. PDF
- New Features of the Open Source Monte Carlo Software
Brick-CFCMC: Thermodynamic Integration and Hybrid Trial
Moves
H.M. Polat, H.S. Salehi, R. Hens, D.O. Wasik, F. de
Meyer, C. Houriez, C. Coquelet, S. Calero, D. Dubbeldam, O.A. Moultos,
T.J.H. Vlugt
J. Chem. Inf. Model., 2021, 61, 3752-3757. PDF Data
- Reversible Hydrogen Storage in Metal-Decorated Honeycomb
Borophene Oxide
P. Habibi, T.J.H. Vlugt, P. Dey,
O.A. Moultos
ACS Applied Materials and Interfaces, 2021, 13,
43233. PDF Data
- Sustainable rare earth metal cycles: from waste to high-value
alloys
C.R. Borra, T.J.H. Vlugt, Y. Yang, J. Spooren,
P. Nielsen, M. Amirthalingam, S.E. Offerman
Resources, Conservation
& Recycling, 2021, 174,
105766. PDF
- Finite-size effects of diffusion coefficients computed from
Molecular Dynamics: a review of what we have learned so
far
A.T. Celebi, S.H. Jamali, A. Bardow, T.J.H. Vlugt,
O.A. Moultos
Molecular Simulation, 2021, 47,
831-847. PDF
- Recent Advances in the Continuous Fractional Component Monte
Carlo Methodology
A. Rahbari, R.Hens, M. Ramdin, O.A. Moultos,
D. Dubbeldam, T.J.H. Vlugt
Molecular Simulation, 2021, 47,
804-823. PDF
- A Multiscale Modelling Approach to Elucidate the Mechanism of
the Oxygen Evolution Reaction at the Hematite-Water
Interface
V. Sinha, D. Sun, E.J. Meijer, T.J.H. Vlugt,
A. Bieberle-Hütter
Faraday Discussions, 2021, 229,
89-91. PDF
- How sensitive are physical properties of choline chloride -
urea mixtures to composition changes: Molecular Dynamics simulations
and Kirkwood Buff theory
A.T. Celebi, N. Dawass, O.A. Moultos,
T.J.H. Vlugt
J. Chem. Phys., 2021, 154,
184502. PDF
- Thermodynamic, transport, and structural properties of
hydrophobic deep eutectic solvents composed of tetra-alkylammonium
chloride and decanoic acid
H.S. Salehi, A.T. Celebi,
T.J.H. Vlugt, O.A. Moultos
J. Chem. Phys., 2021, 154,
144502. PDF
- Liquid-Liquid Extraction of Formic Acid with
2-Methyltetrahydrofuran: Experiments, Process Modeling, and
Economics
A.T. Laitinen, V.M. Parsana, O. Jauhiainen,
M. Huotari, L.J.P. van den Broeke, W. de Jong, T.J.H. Vlugt,
M. Ramdin
Ind. Eng. Chem. Res., 2021, 60,
5588-5599. PDF
- Effect of water content on thermodynamic properties of
compressed hydrogen
A. Rahbari, M. Ramdin, J.C.G. Navarro,
L.J.P. van den Broeke, O.A. Moultos, D. Dubbeldam,
T.J.H. Vlugt
J. Chem. Eng. Data, 2021, 66,
2071-2087. PDF
- In silico screening of zeolites for high-pressure hydrogen
drying
M. Erdos, D.F. Geerdink, A. Martin-Calvo, E. Pidko,
L.J.P van den Broeke, S. Calero, T.J.H. Vlugt, O.A. Moultos
ACS
Appl. Mater. Interfaces, 2021, 13,
8383-8394. PDF
- Competitive adsorption of xylenes at chemical equilibrium in
zeolites
S. Caro-Ortiz, E. Zuidema, M. Rigutto, D. Dubbeldam,
T.J.H. Vlugt
J. Phys. Chem. C, 2021, 125,
4155-4174. PDF
- Diffusivity of α-, β-, γ-cyclodextrin and the
Inclusion Complex of β-cyclodextrin: Ibuprofen in Aqueous
Solutions; A Molecular Dynamics Simulation Study
M. Erdos,
M. Frangou, T.J.H. Vlugt, O.A. Moultos
Fluid Phase Equilibria,
2021, 528,
112842. PDF
- Thermal Conductivity of Aqueous Solutions of Reline, Ethaline,
and Glyceline Deep Eutectic Solvents; A Molecular Dynamics Simulation
Study
A.T. Celebi, T.J.H. Vlugt, O.A. Moultos
Molecular
Physics, 2021,
e1876263. PDF
- Gibbs Ensemble Monte Carlo for reactive force fields to
determine the vapor-liquid equilibrium of CO2 and
H2O
K. Heijmans, I.C. Tranca, D.M.J. Smeulders,
T.J.H. Vlugt, S.V. Nedea
Journal of Chemical Theory and
Computation, 2021, 17,
322-329. PDF
- Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and
Nitrogen in Monoethylene Glycol; Experiments and Molecular
Simulation
N. Dawass, R. R. Wanderley, M. Ramdin, O.A.
Moultos, H.K. Knuutila, T.J.H. Vlugt
J. Chem. Eng. Data, 2021, 66,
524-534. PDF
- Adsorption of n-alkanes in ZIF-8: influence of crystal size and
framework dynamics
A. Slawek, K. Roztocki, D. Majda,
S. Jaskaniec, T.J.H. Vlugt, W. Makowski
Microporous and Mesoporous
Materials, 2021, 312, 110730. PDF
- Effect of Framework Flexibility on the Adsorption and Diffusion
of Aromatics in MFI-type Zeolites
S. Caro-Ortiz, E. Zuidema,
M. Rigutto, D. Dubbeldam, T.J.H. Vlugt
J. Phys. Chem. C, 2020, 124,
24488-24499. PDF
- Direct Water Injection in Catholyte Free Zero-Gap
CO2 Electrolyzers
B. de Mot, M. Ramdin,
J. Hereijgers, T.J.H. Vlugt, T. Breugelmans
ChemElectroChem, 2020,
7, 3839-3843. PDF
- Adsorption of Aromatics in MFI-type Zeolites: Experiments and
Framework Flexibility in Monte Carlo Simulations
S. Caro-Ortiz,
E. Zuidema, D. Dekker, M. Rigutto, D. Dubbeldam,
T.J.H. Vlugt
J. Phys. Chem. C, 2020, 124,
21782-21797. PDF
- Computation of Gas Solubilities in Choline Chloride Urea and
Choline Chloride Ethylene Glycol Deep Eutectic Solvents Using Monte
Carlo Simulations
H.S. Salehi, R. Hens, O.A. Moultos,
T.J.H. Vlugt
Journal of Molecular Liquids, 2020, 316,
113729. PDF
- Isobaric Vapor-Liquid Equilibrium Data of Binary Systems
Containing 2-Ethoxyethanol, 2-Ethoxyethylacetate, and
Toluene
V.M. Parsana, U. Parekh, S.P. Dabke, K. Ziniya,
K. Joshi, T.J.H. Vlugt, M. Ramdin
J. Chem. Eng. Data, 2020, 65,
4798-4804. PDF
- Multiple Linear Regression and Thermodynamic Fluctuations are
Equivalent for Computing Thermodynamic Derivatives
A. Rahbari,
T.R. Josephson, Y. Sun, O.A. Moultos, D. Dubbeldam, J.I. Siepmann,
T.J.H. Vlugt
Fluid Phase Equilibria, 2020, 523,
112785. PDF
- Artificial intelligence and thermodynamics help solving arson
cases
S. Korver, E. Schouten, O.A. Moultos, P. Vergeer,
M.M.P. Grutters, L.J.C. Peschier, T.J.H. Vlugt,
M. Ramdin
Scientific Reports, 2020, 10,
20502. PDF
- Kirkwood-Buff integrals using molecular simulation: estimation
of surface effects
N. Dawass, P. Krüger, S.K. Schnell,
O.A. Moultos, I.G. Economou, T.J.H. Vlugt,
J.M. Simon
Nanomaterials, 2020, 10,
771. PDF
- Influence of metal-acid intimacy and zeolite micropore size on
the performance of bifunctional catalysts for n-heptane
hydro-isomerization
J. Oenema, J. Harmel, R. Perez Velez,
M.J. Meijerink, W. Eijsvogel, A. Poursaeidesfahani, T.J.H. Vlugt,
J. Zecevic, K.P. de Jong
ACS Catalysis, 2020, 10,
14245-14257. PDF
- Generalized Form for Finite-size Corrections in Mutual
Diffusion Coefficients of Multicomponent Mixtures Obtained from
Equilibrium Molecular Dynamics Simulation
S.H. Jamali,
A. Bardow, T.J.H. Vlugt, O.A. Moultos
Journal of Chemical Theory
and Computation, 2020, 16, 3799-3806. PDF
- Two-phase Equilibrium Conditions in
Nanopores
M.T. Rauter, O. Galteland, M. Erdos, O.A. Moultos,
T.J.H. Vlugt, S.K. Schnell, D. Bedeaux, S. Kjelstrup
Nanomaterials,
2020, 10, 608. PDF
- Brick-CFCMC: open source software for Monte Carlo simulations
of phase and reaction equilibria using the Continuous Fractional
Component method
R. Hens, A. Rahbari, S. Caro-Ortiz, N. Dawass,
M. Erdos, A. Poursaeidesfahani, H.S. Salehi, A.T. Celebi, M. Ramdin,
O.A. Moultos, D. Dubbeldam, T.J.H. Vlugt
J. Chem. Inf. Model.,
2020, 60,
2678-2682. PDF
- Mechanical response of nanocrystalline ice-contained methane
hydrates: key role of water ice
P. Cao, F. Ning, J. Wu, B. Cao,
T. Li, H. Andersen Sveinsson, Z. Liu, T.J.H. Vlugt, M. Hyodo
ACS
Appl. Mater. Interfaces 2020, 12,
14016-14028. PDF
- An experimental and Monte Carlo simulation study on the
adsorption mechanism of 2,4,6-trichlorophenol on high-silica
zeolites
N. Jiang, M. Erdos, O.A. Moultos, R. Shang,
T.J.H. Vlugt, B. Heijman, L. Rietveld
Chemical Engineering Journal,
2020, 389,
123968. PDF
- Gibbs ensemble Monte Carlo simulation of fluids in confinement:
Relation between the differential and integral
pressures
M. Erdos, O. Galteland, D. Bedeaux, S. Kjelstrup,
O.A. Moultos, T.J.H. Vlugt
Nanomaterials, 2020, 10,
293. PDF
- On the Validity of the Stokes-Einstein Relation for Various
Water Force Fields
I.N. Tsimpanogiannis, S. H. Jamali,
I.G. Economou, T.J.H. Vlugt, O.A. Moultos
Molecular Physics, 2020,
118,
e1702729. PDF
- Multiple free energy calculations from single state point
Continuous Fractional Component Monte Carlo simulation using umbrella
sampling
A. Rahbari, R. Hens, O.A. Moultos, D. Dubbeldam,
T.J.H. Vlugt
Journal of Chemical Theory and Computation, 2020, 16,
1757-1767. PDF
- Inclusion complexation of organic micropollutants with
β-Cyclodextrin
M. Erdos, R. Hartkamp, T.J.H. Vlugt,
O.A. Moultos
J. Phys. Chem. B., 2020, 124,
1218-1228. PDF
- Corrigendum to: Molecular simulation of the vapor-liquid
equilibria of xylene mixtures: Force field performance, and Wolf
vs. Ewald for electrostatic Interactions [Fluid Phase Equilib.] 485
(2019) 239-247
S. Caro-Ortiz, R. Hens, E. Zuidema,
M. Rigutto, D. Dubbeldam, T.J.H. Vlugt
Fluid Phase Equilibria, 2020, 506,
112370. PDF
- Structural, Thermodynamic and Transport Properties of Aqueous
Reline and Ethaline Solutions from Molecular Dynamics
Simulations
A.T. Celebi, T.J.H. Vlugt,
O.A. Moultos
J. Phys. Chem. B, 2019, 123,
11014-11025. PDF
- Design, Parameterization, and Implementation of Atomic Force
Fields for Adsorption in Nanoporous Materials
D. Dubbeldam,
K.S. Walton, T.J.H. Vlugt, S. Calero
Advanced Theory and
Simulations, 2019,
1900135. PDF
- The dynamic behavior of gas hydrate dissociation by heating in
tight sandy reservoirs: a molecular dynamics simulation
study
B. Fang, F. Ning, W. Ou, D. Wang, Z. Zhang, Y. Yu, H. Lu,
J. Wu, T.J.H. Vlugt
Fuel, 2019, 256,
116106. PDF
- High Pressure Electrochemical Reduction of CO2 to
Formic acid/Formate: The Effect of pH on the Downstream Separation
Process and Economics
M. Ramdin, A.R.T. Morrison, M. de Groen,
R. van Haperen, R. de Kler, E. Irtem, A.T. Laitinen, L.J.P. van den
Broeke, T. Breugelmans, J.P.M. Trusler, W. de Jong,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2019, 58,
22718-22740. PDF
- Solubility of Water in Hydrogen at High Pressure: a Molecular
Simulation Study
A. Rahbari, J. Brenkman, R. Hens, M. Ramdin,
L.J.P. van den Broeke, R. Schoon, R. Henkes, O.A. Moultos,
T.J.H. Vlugt
J. Chem. Eng. Data, 2019, 64,
4103-4115. PDF
- Rayleigh-Brillouin light scattering spectra of CO2
from molecular dynamics
S.H. Jamali, M. de Groen, O.A. Moultos,
R. Hartkamp, T.J.H. Vlugt, W. Ubachs, W. van de
Water
J. Chem. Phys., 2019, 151,
064201. PDF
- Improving the accuracy of computing chemical potentials in
CFCMC simulations
A. Rahbari, R. Hens, D. Dubbeldam,
T.J.H. Vlugt
Molecular Physics, 2019, 117,
3493-3508. PDF
- Computing solubility parameters of Deep Eutectic Solvents from
Molecular Dynamics simulation
H.S. Salehi, M. Ramdin,
O. Moultos, T.J.H. Vlugt
Fluid Phase Equilibira, 2019, 497,
10-18. PDF
- Enhancing the Water Capacity in Zr-based Metal Organic
Framework for Heat Pump and Atmospheric Water Generator
Applications
A. Luna-Triguero, A. Slawek, H.P. Huinink,
T.J.H. Vlugt, A. Poursaeidesfahani, J.M. Vicent-Luna, S. Calero
ACS
Applied Nanomaterials, 2019, 2,
3050-3059. PDF
- OCTP: A Tool for On-the-fly Calculation of Transport Properties
of Fluids with the Order-n Algorithm in LAMMPS
S.H. Jamali,
L. Wolff, T.M. Becker, M. de Groen, M. Ramdin, R. Hartkamp, A. Bardow,
T.J.H. Vlugt, O.A. Moultos
Journal of Chemical Information and
Modeling, 2019, 59,
1290-1294. PDF Software.
- In-situ experimental investigation on the growth of aerosols
along the absorption column in Post Combustion Carbon
Capture
S. Harsha, P. Khakharia, A. Huizinga, J. Monteiro,
E.L.V. Goetheer, T.J.H Vlugt
International Journal of Greenhouse
Gas Control, 2019, 85,
86-99. PDF
- Solving vapor-liquid flash problems using artificial neural
networks
J.P. Poort, M. Ramdin, J. van Kranendonk,
T.J.H. Vlugt
Fluid Phase Equilibria, 2019, 490,
39-47. PDF
- Highlights of (Bio-) Chemical Tools and Visualization Software
for Computational Science
D. Dubbeldam, J. Vreede,
T.J.H. Vlugt, S. Calero
Current Opinion in Chemical Engineering,
2019, 23,
1-13. PDF
- Characterization and Feasibility Studies on Complete Recovery
of Rare Earths from Glass Polishing Waste
C.R. Borra,
T.J.H. Vlugt, J. Spooren, P. Nielsen, Y. Yang, S.E Offerman
Metals,
2019, 9, 278. PDF
- Modeling the electrochemical conversion of carbon dioxide to
formic acid or formate at elevated pressures
A.R.T. Morrison,
V. van Beusekom, M. Ramdin, L.J.P. van den Broeke, T.J.H. Vlugt, W. de
Jong
Journal of the Electrochemical Society, 2019, 166,
E77-E86. PDF
- Effect of truncating electrostatic interactions on predicting
thermodynamic properties of water-methanol systems
A. Rahbari,
R. Hens, S.H. Jamali, M. Ramdin, D. Dubbeldam,
T.J.H. Vlugt
Molecular Simulation, 2019, 45,
336-350. PDF
- High Pressure Electrochemical Reduction of CO2 to
Formic Acid/Formate: A Comparison between Bipolar Membranes and Cation
Exchange Membranes
M. Ramdin, A. Morrison, M. de Groen, R. van
Haperen, R. de Kler, L.J.P. van den Broeke, M. Trusler, W. de Jong,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2019, 58,
1834-1847. PDF
- Modeling the Phase Equilibria of Asymmetric Hydrocarbon
Mixtures Using Molecular Simulation and Equations of
State
I.K. Nikolaidis, A. Poursaeidesfahani, Z. Csaszar,
M. Ramdin, T.J.H. Vlugt, I.G. Economou, O.A. Moultos
AIChE
Journal, 2019, 65,
792-803. PDF
- Prediction of adsorption isotherms from breakthrough
curves
A. Poursaeidesfahani, E. Andres-Garcia, M.F. de Lange,
A. Torres-Knoop, M. Rigutto, N. Nair, F. Kapteijn, J. Gascon,
D. Dubbeldam, T.J.H. Vlugt
Microporous and Mesoporous Materials,
2019, 277,
237-244. PDF
- Molecular Simulation of the Vapor-Liquid Equilibria of Xylene
mixtures: Force Field performance, and Wolf vs. Ewald for
Electrostatic Interactions
S. Caro-Ortiz, R. Hens, E. Zuidema,
M. Rigutto, D. Dubbeldam, T.J.H. Vlugt
Fluid Phase Equilibria,
2019, 485,
239-247. PDF Corrigendum
- Kirkwood-Buff Integrals from Molecular
Simulation
N. Dawass, P. Krüger, S.K. Schnell, J.M. Simon,
T.J.H. Vlugt
Fluid Phase Equilibria, 2019, 486,
21-36. PDF
Software
- Mechanical properties of bi- and poly-crystalline
ice
P. Cao, J. Wu, Z. Zhang, B. Fang, L. Peng, T. Li,
T.J.H. Vlugt, F. Ning
AIP Advances, 2018, 8,
125108. PDF
- Theoretical study on cation codoped SrTiO3
photocatalysts for water splitting
M.M. Fadlallah, M.F. Shibl,
T.J.H. Vlugt, U. Schwingenschlogl
Journal of Materials Chemistry
A, 2018, 6,
24342-24349. PDF
- Optimizing Non-bonded Interactions of the OPLS Force Field for
Aqueous Solutions of Carbohydrates: How to Capture both Thermodynamics
and Dynamics
S.H. Jamali, T. van Westen, O. Moultos,
T.J.H. Vlugt
Journal of Chemical Theory and Computation, 2018, 14,
6690-6700. PDF
- Potential of Polarizable Force Fields for Predicting the
Separation Performance of Small Hydrocarbons in
M-MOF-74
T.M. Becker, A. Luna-Triguero, J.M. Vicent-Luna,
L.C. Lin, D. Dubbeldam, S. Calero,
T.J.H. Vlugt
Phys. Chem. Chem. Phys., 2018, 20,
28848-28859. PDF
- Shear Viscosity Computed from the Finite-Size Effects of
Self-Diffusivity in Equilibrium Molecular Dynamics
S.H. Jamali,
R. Hartkamp, C. Bardas, J. Söhl, T.J.H. Vlugt,
O.A. Moultos
Journal of Chemical Theory and Computation, 2018, 14,
5959-5968. PDF
- Development of Efficient Formulation for the Removal of Iron
Sulfide Scale in Sour Production Wells
M. Mahmoud,
I.A. Hussein, A. Sultan, M.A. Saad, W. Buijs, T.J.H. Vlugt
The
Canadian Journal of Chemical Engineering, 2018, 96,
2526-2533. PDF
- Recovery of Cerium from glass polishing waste: a critical
review
C.R. Borra, T.J.H. Vlugt, Y.Yang,
S.E. Offerman
Metals, 2018, 8,
801. PDF
- Polarizable Force Field for CO2 in M-MOF-74 derived
from Quantum Mechanics
T.M. Becker, L.C. Lin, D. Dubbeldam,
T.J.H. Vlugt
J. Phys. Chem. C, 2018, 122,
24488-24498. PDF
- Prediction of concentration-dependent self-diffusion
coefficients in binary liquid mixtures: The missing link for
Darken-based models
L. Wolff, S.H. Jamali, T.M. Becker,
O.A. Moultos, T.J.H. Vlugt, A. Bardow
Ind. Eng. Chem. Res., 2018,
57,
14784-14794. PDF
- Computation of Partial Molar Properties Using Continuous
Fractional Component Monte Carlo
A. Rahbari, R. Hens,
I.K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I.G. Economou,
O.A. Moultos, D. Dubbeldam, T.J.H. Vlugt
Molecular Physics, 2018,
116,
3331-3344. PDF
- Ionic liquid based double-effect vapor absorption refrigeration
cycles driven by waste heat for cooling in fishing
vessels
M. Wang, T.M. Becker, B.A. Schouten, T.J.H. Vlugt,
C.A. Infante Ferreira
Energy Conversion and Management, 2018, 174,
824-843. PDF
- In Silico Screening of Metal-Organic Frameworks for Adsorption
Driven Heat Pumps and Chillers
M. Erdos, M.F. de Lange,
F. Kapteijn, O. A. Moultos, T.J.H. Vlugt
ACS Applied Materials and
Interfaces, 2018, 10,
27074-27087. PDF
- Combined Steam Reforming of Methane and Formic Acid to Produce
Syngas with an Adjustable H2:CO Ratio
A. Rahbari,
M. Ramdin, L.J.P. van den Broeke,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2018, 57,
10663-10674. PDF
- iRASPA: GPU-Accelerated Visualization Software for Materials
Scientists
D. Dubbeldam, S. Calero, T.J.H. Vlugt
Molecular
Simulation, 2018, 44,
653-676. PDF
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Gallery
- Absorption Refrigeration Cycles with Ammonia-Ionic Liquid
Working Pairs Studied by Molecular Simulation
T.M. Becker,
M. Wang, A. Kabra, S.H. Jamali, M. Ramdin, D. Dubbeldam, C.A. Infante
Ferreira, T.J.H. Vlugt
Ind. End. Chem. Res., 2018, 57,
5442-5452. PDF
- Improving Olefin Purification using Metal Organic Frameworks
with Open Metal Sites
A. Luna-Triguero, J.M. Vicent-Luna,
A. Poursaeidesfahani, T.J.H. Vlugt, R. Sanchez-de-Armas,
P. Gomez-Alvarez, S. Calero
ACS Applied Materials and
Interfaces, 2018, 10,
16911-16917. PDF
- Finite-size Effects of Binary Mutual Diffusion Coefficients
from Molecular Dynamics
S.H. Jamali, L. Wolff, T.M. Becker,
A. Bardow, T.J.H. Vlugt, O.A. Moultos
Journal of Chemical Theory
and Computation, 2018, 14,
2667-2677. PDF
- Size and shape dependence of finite volume Kirkwood-Buff
integrals
P. Krüger, T.J.H. Vlugt
Physical Review E,
2018, 97,
051301(R). PDF preprint
- Identifying Zeolite Topologies for Storage and Release of
Hydrogen
A. Martin-Calvo, J.J. Gutierrez-Sevillano,
I. Matito-Martos, T.J.H. Vlugt, S. Calero
J. Phys. Chem. C, 2018,
122,
12485-12493. PDF
- CO2 stripping from ionic liquid at elevated
pressures in gas-liquid membrane contactor
S. Bazhenov,
A. Malakhov, D. Bakhtin, V. Khotimskiy, G. Bondarenko, V. Volkov,
M. Ramdin, T.J.H.Vlugt, A. Volkov
International Journal of
Greenhouse Gas Control, 2018, 71,
293-302. PDF
- Kirkwood-Buff Integrals of Finite Systems: Shape
Effects
N. Dawass, P. Krüger, J.M. Simon,
T.J.H. Vlugt
Molecular Physics, 2018, 116,
1573-1580. PDF Data
- Adsorption Equilibrium of Nitrogen Dioxide in Porous
Materials
I. Matito-Martos, A. Rahbari, A. Martin-Calvo,
D. Dubbeldam, T.J.H. Vlugt, S. Calero
Physical Chemistry Chemical
Physics, 2018, 20,
4189-4199. PDF
- Finite-Size Effects of Kirkwood-Buff Integrals from Molecular
Simulations
N. Dawass, P. Krüger, S.K. Schnell,
D. Bedeaux, S. Kjelstrup, J.M. Simon, T.J.H. Vlugt
Molecular
Simulation, 2018, 44,
599-612. PDF
- Gibbs ensemble Monte Carlo simulations of multicomponent
natural gas mixtures
M. Ramdin, S.H. Jamali, T.M. Becker,
T.J.H. Vlugt
Molecular Simulation, 2018, 44,
377-383. PDF
- Chemical Potentials of Water, Methanol, Carbon Dioxide, and
Hydrogen Sulfide at Low Temperatures using Continuous Fractional
Component Gibbs Ensemble Monte Carlo
A. Rahbari,
A. Poursaeidesfahani, A. Torres-Knoop, D. Dubbeldam,
T.J.H. Vlugt
Molecular Simulation, 2018, 44,
405-414. PDF
- Molecular Simulation of Vapor-Liquid Equilibria using the Wolf
Method for Electrostatic Interactions
R. Hens,
T.J.H. Vlugt
J. Chem. Eng. Data, 2018, 63,
1096-1102. PDF
- CO2 solubility in small carboxylic acids: Monte
Carlo simulations and PC-SAFT modeling
M. Ramdin, S.H. Jamali,
L.J.P. van den Broeke, W. Buijs, T.J.H. Vlugt
Fluid Phase
Equilibria, 2018, 458,
1-8. PDF
- Hydride Transfer Kinetics of Isobutane in Zeolite
Catalysis
C. Liu, R.A. van Santen, A. Poursaeidesfahani,
T.J.H. Vlugt, E.A. Pidko, E.J.M. Hensen
ACS Catalysis, 2017, 7,
8613-8627. PDF
- Effective Model for Olefin/Paraffin Separation using (Co, Fe,
Mn, Ni)-MOF-74
A. Luna-Triguero, J.M. Vicent-Luna,
T.M. Becker, T.J.H. Vlugt, D. Dubbeldam, P. Gomez-Alvarez,
S. Calero
ChemistrySelect, 2017, 2,
665-672. PDF
- Solubility of Sulfur Compounds in Commercial Physical Solvents
and an Ionic Liquid from Monte Carlo Simulations
S.H. Jamali,
M. Ramdin, T.M. Becker, A. Torres-Knoop, D. Dubbeldam, W. Buijs,
T.J.H. Vlugt
Fluid Phase Equilibria, 2017, 433,
50-55. PDF
- Computation of Thermodynamic Properties in the Continuous
Fractional Component Monte Carlo Gibbs Ensemble
A. Poursaeidesfahani, A. Rahbari, A. Torres-Knoop, D. Dubbeldam,
T.J.H. Vlugt
Molecular Simulation, 2017, 43,
189-195. PDF
- Polarizable force fields for CO2 and CH4
adsorption in M-MOF-74
T.M. Becker, J. Heinen, D. Dubbeldam,
L.C. Lin, T.J.H. Vlugt
J. Phys. Chem. C, 2017, 121,
4659-4673. PDF
- Atomistic Understanding of Zeolite Nanosheets for Water
Desalination
S.H. Jamali, T.J.H. Vlugt,
L.C. Lin
J. Phys. Chem. C, 2017, 121,
11273-11280. PDF
- Behavior of the Enthalpy of Adsorption in Nanoporous Materials
close to Saturation Conditions
A. Torres-Knoop,
A. Poursaeidesfahani, T.J.H. Vlugt, D. Dubbeldam
Journal of
Chemical Theory and Computation, 2017, 13,
3326-3339. PDF
- Product Shape Selectivity of MFI-type, MEL-type, and BEA-type
Zeolites in the Catalytic Hydroconversion of
Heptane
A. Poursaeidesfahani, M.F. de Lange, F. Khodadadian,
D. Dubbeldam, M. Rigutto, N. Nair, T.J.H. Vlugt
Journal of
Catalysis, 2017, 353,
54-62. PDF
- Efficient application of Continuous Fractional Component Monte
Carlo in the Reaction Ensemble
A. Poursaeidesfahani, R. Hens,
A. Rahbari, D. Dubbeldam, T.J.H. Vlugt
Journal of Chemical Theory
and Computation, 2017, 13,
4452-4466. PDF
- Phase Diagram of Methane and Carbon Dioxide Hydrates Computed
by Monte Carlo Simulations
M.H. Waage, T.J.H. Vlugt,
S. Kjelstrup
J. Phys. Chem. B, 2017, 121,
7336-7350. PDF
- Thermodynamic and Transport properties of Crown-Ethers: Force
Field Development and Molecular Simulations
S.H. Jamali,
M. Ramdin, T.M. Becker, S.K. Rinwa, W. Buijs,
T.J.H. Vlugt
J. Phys. Chem. B, 2017, 121,
8367-8376. PDF
- Modeling Thermodynamic Properties of Propane or Tetrahydrofuran
Mixed with Carbon Dioxide or Methane in Structure-II Clathrate
Hydrates
B. Fang, F. Ning, P. Cao, L. Peng, J. Wu, Z. Zhang,
T.J.H. Vlugt, S. Kjelstrup
J. Phys. Chem. C, 2017, 121,
23911-23925. PDF
- Assessing the surface area of porous solids: Limitations, probe
molecules and methods
M.F. de Lange, L.C. Lin, J. Gascon,
T.J.H. Vlugt, F. Kapteijn
Langmuir, 2016, 32,
12664-12675. PDF
- Precipitating amino acid solutions
L.V. van der Ham,
E.L.V. Goetheer, E. Sanchez-Fernandez, M.R.M. Abu-Zahra,
T.J.H. Vlugt
Absorption-Based Post-combustion Capture of Carbon
Dioxide, 2016,
103-119. PDF
- Atomistic Understanding of Cation Exchange in PbS Nanocrystals
using Simulations with Pseudoligands
Z. Fan, L-C. Lin,
W. Buijs, T.J.H. Vlugt, M.A. van Huis
Nature Communications, 2016,
7,
11503. PDF Repository Press
- Computing equation of state parameters of gases from Monte
Carlo simulations
M. Ramdin, T.M. Becker, S.H. Jamali, M. Wang,
T.J.H. Vlugt
Fluid Phase Equilibria, 2016, 428,
174-181. PDF
- Optimization of Particle Transfers in the Gibbs Ensemble for
Systems with Strong and Directional Interactions Using CBMC, CFCMC,
and CB/CFCMC
A. Torres-Knoop, N. Burtch, A. Poursaeidesfahani,
S.P. Balaji, R. Kools, F. Smit, K. Walton, T.J.H. Vlugt,
D. Dubbeldam
J. Phys. Chem. C, 2016, 120,
9148-9159. PDF
- Direct Free Energy Calculation in the Continuous Fractional
Component Gibbs Ensemble
A. Poursaeidesfahani, A. Torres-Knoop,
D. Dubbeldam, T.J.H. Vlugt
Journal of Chemical Theory and
Computation, 2016, 12,
1481-1490. PDF Software
- In-line monitoring of the CO2, MDEA, and PZ
concentrations in the liquid phase during high pressure CO2
absorption
A. Kachko, L.V. van der Ham, D.E. Bakker, A. van de
Runstraat, M. Nienoord, T.J.H. Vlugt,
E.L.V. Goetheer
Ind. Eng. Chem. Res., 2016, 55,
3804-3812. PDF
- Computing bubble-points of CO2/CH4 gas
mixtures in ionic liquids from Monte Carlo
simulations
M. Ramdin, S.P. Balaji, J.M. Vicent-Luna,
A. Torres-Knoop, Q. Chen, D. Dubbeldam, S. Calero, T.W. de Loos,
T.J.H. Vlugt
Fluid Phase Equilibria, 2016, 418,
100-107. PDF
- Investigating polarization effects of CO2 adsorption
in MgMOF-74
T.M. Becker, D. Dubbeldam, L-C. Lin,
T.J.H. Vlugt
Journal of Computational Science, 2016, 15,
86-94. PDF
- Solubilities of CO2, CH4,
C2H6, and SO2 in Ionic Liquids and
Selexol from Monte Carlo Simulations
M. Ramdin, Q. Chen,
S.P. Balaji, J.M. Vicent-Luna, A. Torres-Knoop, D. Dubbeldam,
S. Calero, T.W. de Loos, T.J.H. Vlugt
Journal of Computational
Science, 2016, 15,
74-80. PDF
- Liquid-Crystal Phase Equilibria of Lennard-Jones
Chains
B. Oyarzun, T. van Westen, T.J.H. Vlugt
Molecular
Physics, 2016, 114,
895-908. PDF
- Comparison of Raman, NIR, and ATR FTIR spectroscopy as
analytical tools for in-line monitoring of CO2
concentration in an amine gas treating process
A. Kachko,
L.V. van der Ham, A. Bardow, T.J.H. Vlugt,
E.L.V. Goetheer
International Journal of Greenhouse Gas Control,
2016, 47,
17-24. PDF
- Computation of the Heat and Entropy of Adsorption in Proximity
of Inflection Points
A. Poursaeidesfahani, A. Torres-Knoop,
M. Rigutto, N. Nair, D. Dubbeldam, T.J.H. Vlugt
J. Phys. Chem. C,
2016, 120,
1727-1738. PDF
- Mechanical Instability of Monocrystalline and Polycrystalline
Methane Hydrates
J. Wu, F. Ning, T. Trinh, S. Kjelstrup,
T.J.H. Vlugt, J. He, B.H. Skallerud, Z. Zhang
Nature
Communications, 2015, 6,
8743. PDF
See
also the press
release here
- Metal Organic Frameworks in adsorption-driven heat-pumps: The
potential of alcohols as working fluids
M.F. de Lange, B.L. van
Velzen, C.P. Ottevanger, K.J.F.M. Verouden, L-C. Lin, T.J.H. Vlugt,
J. Gascon, F. Kapteijn
Langmuir, 2015, 31,
12783-12796. PDF
- Adsorption Driven Heat Pumps: The Potential of Metal Organic
Frameworks
M.F. de Lange, K.J.F.M. Verouden, T.J.H. Vlugt,
J. Gascon, F. Kapteijn
Chemical Reviews, 2015, 115,
12205-12250. PDF
- Solubility of Natural Gas Species in Ionic Liquids and
Commercial Solvents: Experiments and Monte Carlo
Simulations
M. Ramdin, S.P. Balaji, A. Torres-Knoop,
D. Dubbeldam, T.W. de Loos, T.J.H. Vlugt
J. Chem. Eng. Data, 2015,
60,
3039-3045. PDF
- Binary and ternary mixtures of liquid crystals with
CO2
M. de Groen, T.J.H. Vlugt, T.W. de Loos
AIChE
Journal, 2015, 61,
2977-2984. PDF
- Evaluating adsorbed-phase activity coefficient models using a
2D-lattice model
C.C. Brunchi, P. Englebienne, H.J.M. Kramer,
S.K. Schnell, T.J.H. Vlugt
Molecular Simulation, 2015, 41,
1234-1244. PDF
- Manufacture of dense CAU-10-H coatings for application in
adsorption driven heat pumps: optimization and
characterization
M.F. de Lange, T. Zeng, T.J.H. Vlugt,
J. Gascon, F. Kapteijn
CrystEngComm, 2015, 17,
5911-5920. PDF
- Phase behaviour of binary mixtures of a liquid crystal and
methane
M. de Groen, O. Mesalles Molet, T.J.H. Vlugt, T.W. de
Loos
J. Chem. Eng. Data, 2015, 60,
2167. PDF
- Diffusion of heat and mass in a chemically reacting mixture
away from equilibrium
R. Skorpa, T.J.H. Vlugt, D. Bedeaux,
S. Kjelstrup
J. Phys. Chem. C, 2015, 119,
12838-12847. PDF
- Simulating the reactions of CO2 in aqueous
monoethanolamine solution by Reaction Ensemble Monte Carlo using the
Continuous Fractional Component method
S.P. Balaji,
S. Gangarapu, M. Ramdin, A. Torres-Knoop, H. Zuilhof, E.L.V. Goetheer,
D. Dubbeldam, T.J.H. Vlugt
Journal of Chemical Theory and
Computation, 2015, 11,
2661-2669. PDF
- Real-time process monitoring of CO2 capture by
aqueous AMP-PZ using chemometrics: pilot plant demonstration
A. Kachko, L.V. van der Ham, L.F.G. Geers, A. Huizinga, A. Rieder,
M.R.M. Abu-Zahra, T.J.H. Vlugt, E
L.V. Goetheer
Ind. Eng. Chem. Res., 2015, 54,
5769-5776. PDF
- An analytical equation of state for describing
isotropic-nematic phase equilibria of Lennard-Jones chain fluids with
variable degree of molecular flexibility
T. van Westen,
B. Oyarzun, T.J.H. Vlugt, J. Gross
J. Chem. Phys., 2015, 142,
244903. PDF
- On the vapor-liquid equilibrium of attractive chain fluids with
variable degree of molecular flexibility
T. van Westen,
T.J.H. Vlugt, J. Gross
J. Chem. Phys., 2015, 142,
224504. PDF
- High-pressure vapor-liquid equilibria of the second generation
biofuel blends (2-methylfuran + iso-octane) and
(2-methyltetrahydrofuran + di-n-butyl ether): Experiments and PCP-SAFT
modeling
B. Liebergesell, S. Kaminski, C. Pauls, T.W. de Loos,
T.J.H. Vlugt, K. Leonhard, A. Bardow
Fluid Phase Equilibria, 2015,
400,
95-102. PDF
- Online Corrosion Monitoring in a Postcombustion CO2
Capture Pilot Plant and its Relation to Solvent Degradation and
Ammonia Emissions
P. Khakharia, J. Mertens, A. Huizinga, S. de
Vroey, E. Sanchez Fernandez, S. Srinivasan, T.J.H. Vlugt,
E.L.V. Goetheer
Ind. Eng. Chem. Res., 2015, 54,
5336-5344. PDF
- COSMO-3D: Incorporating Three-Dimensional Contact Information
into the COSMO-SAC Model
J.J. Sevillano, K. Leonhard,
J.P.J.M. van der Eerden, T.J.H. Vlugt,
G.J.P. Krooshof
Ind. Eng. Chem. Res., 2015, 54,
2214-2226. PDF
- Crystal structure, stability, and electronic properties of
hydrated metal sulfates MSO4(H2O)n
(M=Ni,Mg; n=6,7) and their mixed phases: a first principles
study
C. Fang, X. Lu, W. Buijs, Z. Fan, E. Genceli, M.A. van
Huis, G.J. Witkamp, T.J.H. Vlugt
Chemical Engineering Science,
2015, 121,
77-86. PDF
- Crystals for sustainability: structuring Al-based MOFs for the
allocation of heat and cold
M.F. de Lange, C.P. Ottevanger,
M. Wiegman, T.J.H. Vlugt, J. Gascon, F. Kapteijn
CrystEngComm,
2015, 17, 281-285. PDF
- Study of glassy polymers fractional accessible volume (FAV) by
extended method of hydrostatic weighing: effect of porous structure on
liquid transport
A. Yushkin, A. Grekhov, S. Matson,
M. Bermeshev, V. Khotimsky, E. Finkelstein, P. Budd, V. Volkov,
T.J.H. Vlugt, A. Volkov
Reactive and Functional Polymers, 2015, 86,
269-281. PDF
- Isotropic-Nematic Phase Equilibria of Hard-Sphere Chain Fluids
- Pure Components and Binary Mixtures
B. Oyarzun, T. van
Westen, T.J.H. Vlugt
J. Chem. Phys., 2015, 142,
064903. PDF
- Heat-induced transformation of CdSe/CdS/ZnS core/multishell
quantum dots by Zn diffusion into inner layers
A.O. Yalcin,
B. Goris, R.J.A. van Dijk-Moes, Z. Fan, A.K. Erdamar, F.D. Tichelaar,
T.J.H. Vlugt, G. van Tendeloo, S. Bals, D. Vanmaekelbergh,
H.W. Zandbergen, M.A. van Huis
Chem. Commun., 2015, 51,
3320-3323. PDF
- Understanding aerosol based emissions in a post combustion
CO2 capture process: parameter testing and
mechanisms
P. Khakharia, L. Brachert, J. Mertens, C. Anderlohr,
A. Huizinga, E. Sanchez Fernandez, B. Schallert, K. Schaber,
T.J.H. Vlugt, E.L.V. Goetheer
International Journal of Greenhouse
Gas Control, 2015, 34,
63-74. PDF
- Simulation of Pore Width and Pore Charge Effects on
Selectivities of CO2 vs. H2 from a Syngas-like
Mixture in Carbon Mesopores
T.T. Trinh, T.J.H. Vlugt,
M.B. Hagg, D. Bedeaux, S.K. Kjelstrup
Energy Procedia, 2015, 64,
150-159. PDF
- Economic assessment of amine based CO2 capture
technologies in power plants based on European Benchmarking Task Force
methodology
G. Manzolini, E. Sanchez Fernandez, S. Rezvani,
E. Macchi, E.L.V. Goetheer, T.J.H. Vlugt
Applied Energy, 2015, 138,
546-558. PDF
- Compressibility, thermal expansion coefficient, and heat
capacity of CH4 and CO2 hydrate mixtures using
molecular dynamics simulations
F.L. Ning, K. Glavatskiy,
Z. Jic, S. Kjelstrup, T.J.H. Vlugt
Phys. Chem. Chem. Phys., 2015,
17, 2869-2883. PDF
- Atomic Resolution Monitoring of Cation Exchange in CdSe-PbSe
Hetero-Nanocrystals during Epitaxial Solid-Solid-Vapor
Growth
A.O. Yalcin, Z. Fan, B. Goris, W.F. Li, R.S. Koster,
C.M. Fang, A. van Blaaderen, M. Casavola, F.D. Tichelaar, S. Bals,
G. van Tendeloo, T.J.H. Vlugt, D. Vanmaekelbergh, H.W. Zandbergen,
M.A. van Huis
Nano Letters, 2014, 14,
3661-3667. PDF
- Validation of the CO2/N2O Analogy using
Molecular Simulation
Q. Chen, S.P. Balaji, M. Ramdin,
J.J. Sevillano, A. Bardow, E.L.V. Goetheer,
T.J.H. Vlugt
Ind. Eng. Chem. Res, 2014, 53,
18081-18090. PDF
- Precipitating amino acid solvents for CO2 capture:
Opportunities to reduce costs in post combustion
capture
E. Sanchez-Fernandez, K. Heffernan, L. van der Ham,
M. Linders, E.L.V. Goetheer, T.J.H. Vlugt
Energy Procedia, 2014,
63,
727-738. PDF
- Predicting Aerosol Based Emissions in a Post Combustion
CO2 Capture Process Using an Aspen Plus
Model
P. Khakharia, J. Mertens, T.J.H. Vlugt,
E.L.V. Goetheer
Energy Procedia, 2014, 63,
911-925. PDF
- A Transferable Force Field for CdS-CdSe-PbS-PbSe Solid
Systems
Z. Fan, R.S. Koster, S. Wang, C. Fang, A.O. Yalcin,
F.D. Tichelaar, H.W. Zandbergen, M.A. van Huis,
T.J.H. Vlugt
J. Chem. Phys., 2014, 141, 244503.
PDF
- Solubility of the Precombustion gases CO2,
CH4, CO, H2, N2, and H2S
in the Ionic Liquid [bmim][Tf2N] from Monte Carlo
Simulations
M. Ramdin, S.P. Balaji, J.M. Vicent-Luna,
J.J. Sevillano, S. Calero, T.W. de Loos,
T.J.H. Vlugt
J. Phys. Chem. C, 2014, 118,
23599-23604. PDF
- Thermal conductivity of carbon dioxide from non-equilibrium
molecular dynamics: a systematic study of several common force
fields
T.T. Trinh, T.J.H. Vlugt,
S.K. Kjelstrup
J. Chem. Phys., 2014, 141,
134504. PDF
- Partial Molar Enthalpies and Reaction Enthalpies
From Equilibrium Molecular Dynamics Simulation
S.K. Schnell, R. Skorpa, D. Bedeaux, S. Kjelstrup,
T.J.H. Vlugt, J.M. Simon
J. Chem. Phys., 2014, 141,
144501. PDF
- Acid wash scrubbing as a counter-measure for ammonia emissions
from a post combustion CO2 capture
plant
P. Khakharia, A. Huizinga, C.J. Lopez, C.S. Sanchez,
F. de Miguel Mercader, T.J.H. Vlugt,
E.L.V. Goetheer
Ind. Eng. Chem. Res., 2014, 53,
13195-13204. PDF
- Solubility of CO2/CH4 gas mixtures in
ionic liquids
M. Ramdin, A. Amplianitis, T.W. de Loos,
T.J.H. Vlugt
Fluid Phase Equilibria, 2014, 375,
134-142. PDF
- Phase Behavior of Liquid Crystal + CO2
mixtures
M. de Groen, B.C. Ramaker, T.J.H. Vlugt, T.W. de Loos
J. Chem. Eng. Data, 2014, 59,
1667-1672. PDF
- Adsorptive characterization of porous solids: Error analysis
guides the way
M.F. de Lange, T.J.H. Vlugt, J. Gascon,
F. Kapteijn
Microporous and Mesoporous Materials, 2014, 200,
199-215. PDF
- Enantioselective Adsorption of Ibuprofen and Lysine in
Metal-Organic Frameworks
R. Bueno-Perez, A. Martin-Calvo,
J.J. Gutierrez-Sevillano, P.J. Merkling, T.J.H. Vlugt, T. van Erp,
D. Dubbeldam, S. Calero
Chem. Commun., 2014, 50,
10849-10852. PDF
- Solubility of CO2 and CH4 in Ionic
Liquids: Ideal CO2/CH4
Selectivity
M. Ramdin, A. Amplianitis, S. Bazhenov, A. Volkov,
V. Volkov, T.J.H. Vlugt, T.W. de Loos
Ind. Eng. Chem. Res., 2014,
53, 15427-15435. PDF
- Field study of a Brownian Demister Unit to reduce aerosol based
emission from a Post Combustion CO2 Capture
plant
P. Khakharia, H.M. Kvamsdal, E.F. da Silva, T.J.H. Vlugt,
E.L.V. Goetheer
International Journal of Greenhouse Gas Control,
2014, 28,
57-64. PDF
- A Comparison of Advanced Monte Carlo Methods for Open Systems:
CFCMC vs. CBMC
A. Torres-Knoop, S.P. Balaji, T.J.H. Vlugt,
D. Dubbeldam
Journal of Chemical Theory and Computation, 2014, 10,
942-952. PDF
- New Ab-Initio-Based Pair Potential for Accurate Simulation of
Phase Transitions in ZnO
S. Wang, Z. Fan, R.S. Koster, C. Fang,
M.A. van Huis, A.O. Yalcin, F.D. Tichelaar, H.W. Zandbergen,
T.J.H. Vlugt
J. Phys. Chem. C, 2014, 118,
11050-11061. PDF
- The isotropic-nematic and nematic-nematic phase transition of
binary mixtures of tangent hard-sphere chain fluids - An analytical
equation of state
T. van Westen, T.J.H. Vlugt,
J. Gross
J. Chem. Phys., 2014, 140,
034504. PDF
- Thermodynamic assessment of amine based CO2 capture
technologies in power plants based on European Benchmarking Task Force
methodology
E. Sanchez Fernandez, E.L.V. Goetheer,
G. Manzolini, E. Macchi, S. Rezvani, T.J.H. Vlugt
Fuel, 2014, 129,
318-329. PDF
- Core-shell Reconfiguration Through Thermal Annealing in
FexO/CoFe2O4 Ordered 2D Nanocrystal Arrays
A.O. Yalcin, B. de
Nijs, Z. Fan, F.D. Tichelaar, D. Vanmaekelbergh, A. van Blaaderen,
T.J.H. Vlugt, M.A. van Huis, H.W. Zandbergen
Nanotechnology, 2014,
25,
055601. PDF
- Bridging scales with thermodynamics: from nano to
macro
S. Kjelstrup, S.K. Schnell, T.J.H. Vlugt, J.M. Simon,
A. Bardow, D. Bedeaux, T. Trinh
Adv. Nat. Sci.:
Nanosci. Nanotechnol., 2014, 5,
023002. PDF
- CO2 Solubility in a Biodegradable Ionic Liquid: an
apparent contradiction between solubility and
biodegradability
S. Bazhenov, M. Ramdin, A. Volkov, V. Volkov,
T.J.H. Vlugt, T.W. de Loos
Journal of Chemical Engineering Data,
2014, 59,
702-708. PDF
- Analysis of process configurations for CO2 capture
by precipitating amino acid solvents
E. Sanchez Fernandez,
K. Heffernan, L.V. van der Ham, M. Linders, D.W.F. Brilman,
E.L.V. Goetheer, T.J.H. Vlugt
Ind. Eng. Chem. Res., 2014, 53,
2348-2361. PDF
- Probing lipid coating dynamics of quantum dot core micelles via
Förster resonance energy transfer
Y. Zhao,
P.Z. Schapotschnikow, T. Skajaa, T.J.H. Vlugt, W. Mulder, C. de Mello
Donega, A. Meijerink
Small, 2014, 10,
1163-1170. PDF
- Exploring New Methods and Materials for Enantioselective
Separations and Catalysis
D. Dubbeldam, S. Calero,
T.J.H. Vlugt
Molecular Simulation, 2014, 40,
585-598. PDF
- An equation of state for the isotropic phase of linear,
partially flexible and fully flexible tangent hard-sphere chain
fluids
T. van Westen, B. Oyarzun, T.J.H. Vlugt,
J. Gross
Molecular Physics, 2014, 112,
919-928. PDF
- Adsorption of Argon on MFI-nanosheets: Experiments and
Simulations
S.K. Schnell, L. Wu, A.J.J. Koekkoek, S. Kjelstrup,
E.J.M. Hensen, T.J.H. Vlugt
J. Phys. Chem. C, 2013, 117,
24503-24510. PDF
- Selectivity and self-diffusion of CO2 and
H2 in a mixture on a graphite surface
T.T. Trinh,
T.J.H. Vlugt, M.B. Hägg, D. Bedeaux, S. Kjelstrup
Frontiers
in Chemistry: Physical Chemistry and Chemical Physics, 2013, 1,
38. PDF
- Strategies to Simultaneously Enhance the Hydrostability and the
Alcohol-Water Separation Behavior of Cu-BTC
J.J. Gutierrez-Sevillano, D. Dubbeldam, X. Liu, T.J.H. Vlugt, and
S. Calero
J. Phys. Chem. C, 2013, 117,
20706-20714. PDF
- Water Adsorption In Hydrophilic Zeolites: Experiment And
Simulation
J.M. Castillo, J.S. Albero, F. Rodriguez-Reinoso,
T.J.H. Vlugt, S. Calero
Physical Chemistry Chemical Physics, 2013,
15,
17374-17382. PDF
- Investigation of aerosol based emission of MEA due to sulphuric
acid aerosol and soot in a post combustion CO2 capture
process
P. Khakharia, L. Brachert, J. Mertens, A. Huizinga,
B. Schallert, K. Schaber, T.J.H. Vlugt, E.L.V. Goetheer
International
Journal of Greenhouse Gas Control, 2013, 19,
138-144. PDF
- Conceptual design of a novel CO2 capture process
based on precipitating amino acid solvents
E. Sanchez
Fernandez, K. Misiak, L.V. van der Ham, M.J.G. Linders, E. Eggink,
F.N.H. Schrama, D.W.F. Brilman, E.L.V. Goetheer,
T.J.H.Vlugt
Ind. Eng. Chem. Res., 2013, 52,
12223-12235. PDF
- How to apply the Kirkwood-Buff theory to individual species in
salt solutions
S.K. Schnell, P. Englebienne, J.M. Simon,
P. Krüger, S.P. Balaji, S. Kjelstrup, D. Bedeaux, A. Bardow,
T.J.H. Vlugt
Chemical Physics Letters, 2013, 582,
154-157. PDF
- Diffusion coefficients from Molecular Dynamics simulations in
binary and ternary mixtures
X. Liu, S.K. Schnell, J.M. Simon,
P. Krüger, D. Bedeaux, S. Kjelstrup, A. Bardow,
T.J.H. Vlugt
International Journal of Thermophysics, 2013, 34,
1169-1196. PDF
- Thermal conductivity in zeolites studied by non-equilibrium
molecular dynamics simulations
S.K. Schnell,
T.J.H. Vlugt
International Journal of Thermophysics, 2013, 34,
1197-1213. PDF
- High Pressure Solubility of CO2 in non-fluorinated
Phosphonium-based Ionic Liquids
M. Ramdin, T. Zuzuarregui
Olasagasti, T.J.H. Vlugt, T.W. de Loos
Journal of Supercritical
Fluids, 2013, 82,
41-49. PDF
- The isotropic-nematic phase transition of tangent hard-sphere
chain fluids: Pure components
T. van Westen, B. Oyarzun,
T.J.H. Vlugt, J. Gross
J. Chem. Phys., 2013, 139, 034505. PDF
- The Phase Behavior of Linear and Partially Flexible Hard-Sphere
Chain Fluids and the Solubility of Hard Spheres in Hard-Sphere Chain
Fluids
B. Oyarzun, T. van Westen,
T.J.H. Vlugt
J. Chem. Phys., 2013, 138,
204905. PDF
- Understanding adsorption of highly polar vapors on mesoporous
MIL-100(Cr) and MIL-101(Cr): experiments and molecular
simulations
M.F. de Lange, J.J. Gutierrez-Sevillano, S. Hamad,
T.J.H. Vlugt, S. Calero, J. Gascon, F. Kapteijn
J. Phys. Chem. C,
2013, 117, 7613-7622.
PDF
- From sphere to multipod: thermally induced transitions of CdSe
nanocrystals studied by molecular dynamics simulations
Z. Fan,
A.O. Yalcin, F.D. Tichelaar, H.W. Zandbergen, E. Talgorn,
A.J. Houtepen, T.J.H. Vlugt, M. A. van Huis
J. Am. Chem. Soc.,
2013, 135,
5869-5876. PDF
- Liquid permeation through PTMSP: One polymer for two different
membrane applications
A. Volkov, A. Yushkin, A. Grekhov,
A. Lysenko, S. Bazhenov, S. Tsarkov, V. Khotimskiy, T.J.H. Vlugt,
V. Volkov
Journal of Membrane Science, 2013, 440,
98-107. PDF
- Calculating thermodynamic factors of ternary and multicomponent
mixtures using the permuted Widom test particle insertion
method
S.P. Balaji, S.K. Schnell, T.J.H. Vlugt
Theoretical
Chemistry Accounts, 2013, 132,
1333. PDF
- A direct method for calculating thermodynamic factors for
liquid mixtures using the Permuted Widom test particle insertion
method
S.P. Balaji, S.K. Schnell, E.S. McGarrity,
T.J.H. Vlugt
Molecular Physics, 2013, 111,
285-294. PDF
- Phase Behaviour of the System 4'-pentyloxy-4-cyanobiphenyl +
CO2
M. de Groen, H. Matsuda, T.J.H Vlugt, T.W. de
Loos
Journal of Chemical Thermodynamics, 2013, 59,
20-27. PDF
- Kirkwood-Buff integrals for finite
volumes
P. Krüger, S.K. Schnell, D. Bedeaux, S. Kjelstrup,
T.J.H. Vlugt, J.M. Simon
J. Phys. Chem. Lett., 2013, 4,
235-238. PDF
- Styrene and ethylbenzene absorption in ionic liquids: comparing
DFT affinity calculations with experimental data
H. Ervasti,
M.C. Kroon, T.J.H. Vlugt, C.J. Peters
Molecular Simulation, 2013,
39,
94-108. PDF
- Adsorption of volatile organic compounds. Experimental and
theoretical study
C.C. Brunchi, J.M. Castillo, A. Stankiewicz,
H.J.M. Kramer, T.J.H. Vlugt
Ind. Eng. Chem. Res., 2012, 51,
16697-16708. PDF
- A simulation study on the adsorption properties of linear
alkanes on closed nanotube bundles
J. Cannon, T.J.H. Vlugt,
D. Dubbeldam, S. Maruyama, J. Shiomi
J. Phys. Chem. B., 2012, 116,
9812-9819. PDF
- Fick Diffusion Coefficients in Ternary Liquid Systems from
Equilibrium Molecular Dynamics Simulations
X. Liu,
A. Martin-Calvo, E. McGarrity, S.K. Schnell, S. Calero, J.M. Simon,
D. Bedeaux, S. Kjelstrup, A. Bardow,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2012, 51,
10247-10258. PDF
- An analytical approximation for the orientation-dependent
excluded volume of tangent hard sphere chains of arbitrary chain
length and flexibility
T. van Westen, T.J.H. Vlugt,
J. Gross
J. Chem. Phys., 2012, 137,
044906. PDF
- Optimisation of Lean Vapour Compression (LVC) as an option for
Post-Combustion CO2 capture: Net Present Value
maximisation
E. Sanchez Fernandez, E.J. Bergsma, F. de Miguel
Mercader, E.L.V. Goetheer, T.J.H. Vlugt
International Journal of
Greenhouse Gas Control, 2012, 11S,
S114-S121. PDF
- Solubility of CO2 in the ioniq liquids [TBMN][MeSO4]
and [TBMP][MeSO4]
M. Ramdin, T.J.H. Vlugt, T.W. de
Loos
Journal of Chemical Engineering Data, 2012, 57,
2275-2280. PDF
- State-of-the-Art of CO2 Capture with Ionic
Liquids
M. Ramdin, T.W. de Loos,
T.J.H. Vlugt
Ind. Eng. Chem. Res, 2012, 51, 8149-8177.
PDF
- Phase behavior of liquid crystals with
CO2
M. de Groen, T.J.H. Vlugt, T.W. de
Loos
J. Phys. Chem. B, 2012, 116,
9101-9106. PDF
- On the Mechanism Behind the Instability of Isoreticular
Metal-Organic Frameworks (IRMOFs) in Humid
Environments
L. Bellarosa, J.M. Castillo, T.J.H. Vlugt,
S. Calero, N. Lopez
Chemistry - A European Journal, 2012, 18,
12260-12266. PDF
- Correction to: Fick Diffusion Coefficients of Liquid Mixtures
Directly Obtained From Equilibrium Molecular Dynamics
X. Liu,
S.K. Schnell, J-M Simon, D. Bedeaux, S. Kjelstrup, A. Bardow,
T.J.H. Vlugt
J. Phys. Chem. B, 2012, 116,
6070. PDF
- Mechanical properties of clathrate hydrates: status and
perspectives
F. Ning, Y. Yu, S. Kjelstrup, T.J.H. Vlugt,
K. Glavatskiy
Energy Environ. Sci., 2012, 5,
6779-6795. PDF
- Thermodynamics of small systems embedded in a reservoir: a
detailed analysis of finite size effects
S.K. Schnell, J-M
Simon, D. Bedeaux, T.J.H. Vlugt, S. Kjelstrup
Molecular Physics,
2012, 110, 1069-1079.
PDF
- Towards a Possibility To Exchange CO2 and
CH4 in sI Clathrate Hydrates
K.S. Glavatskiy,
T.J.H. Vlugt, S. Kjelstrup
J. Phys. Chem. B, 2012, 116,
3745-3753. PDF
- Influence of force field parameters on computed diffusion
coefficients of CO2 in LTA-type
zeolite
A. García-Sánchez, J. van den Bergh,
J.M. Castillo, S. Calero, F. Kapteijn, T.J.H. Vlugt
Microporous and
Mesoporous Materials, 2012,
158, 64-76. PDF
- Maxwell-Stefan diffusivities and velocity cross-correlations in
dilute ternary systems
X. Liu, A. Bardow,
T.J.H. Vlugt
diffusion-fundamentals.org, 2011, 16, 81. PDF
- Fick Diffusion Coefficients of Liquid Mixtures Directly
Obtained From Equilibrium Molecular Dynamics
X. Liu,
S.K. Schnell, J-M Simon, D. Bedeaux, S. Kjelstrup, A. Bardow,
T.J.H. Vlugt
J. Phys. Chem. B, 2011, 115, 12921-12929. PDF
- Calculating Thermodynamic Properties from Fluctuations at Small
Scales
S.K. Schnell, X. Liu, J-M Simon, A. Bardow, D. Bedeaux,
T.J.H. Vlugt, S. Kjelstrup
J. Phys. Chem. B, 2011, 115,
10911-10918. PDF
- Predictive Darken Equation for Maxwell-Stefan Diffusivities in
Multicomponent Mixtures
X. Liu, T.J.H. Vlugt,
A. Bardow
Ind. Eng. Chem. Res., 2011, 50, 10350-10358. PDF
- External Surface Adsorption on Silicalite-1 Zeolite Studied by
Molecular Simulation
E. García-Pérez,
S.K. Schnell, J.M. Castillo, S. Calero, S. Kjelstrup, D. Dubbeldam,
T.J.H. Vlugt
J. Phys. Chem. C, 2011, 115, 15355-15360. PDF
- Determining force field parameters using a physically based
equation of state
T. van Westen. T.J.H. Vlugt, J. Gross
J. Phys. Chem. B, 2011, 115, 7872-7880. PDF
- Maxwell-Stefan Diffusivities in Binary Mixtures of Ionic
Liquids with DMSO and H2O
X. Liu, T.J.H. Vlugt,
A. Bardow
J. Phys. Chem. B, 2011, 115, 8506-8517. PDF
- Predictive Model for Optimizing Guest-Host Interactions in
Zeolites
A. García-Sánchez, E. Eggink,
E.S. McGarrity, S. Calero, T.J.H. Vlugt
J. Phys. Chem. C, 2011,
115, 10187-10195. PDF
- Multicomponent Maxwell-Stefan Diffusivities at Infinite
Dilution
X. Liu, A. Bardow,
T.J.H. Vlugt
Ind. Eng. Chem. Res., 2011, 50, 4776-4782. PDF
- Stress fluctuations in granular force
networks
B.P. Tighe, T.J.H. Vlugt
J. Stat. Mech., 2011,
P04002. PDF
- Using an analytic equation of state to obtain quantitative
solubilities of CO2 by molecular
simulation
C.S. Schacht, T.J.H. Vlugt,
J. Gross
J. Phys. Chem. Lett., 2011, 2, 393-396. PDF
- Thermodynamics of a small system in a μT reservoir
S.K. Schnell, T.J.H. Vlugt, J-M Simon, D. Bedeaux,
S. Kjelstrup
Chem. Phys. Lett., 2011, 504, 199-201. PDF
- Maxwell-Stefan diffusivities in liquid mixtures: using
molecular dynamics for testing model predictions
X. Liu,
T.J.H. Vlugt, A. Bardow
Fluid Phase Equilibria, 2011, 301,
110-117. PDF
- Performance of Chiral Zeolites for Enantiomeric Separation
Revealed by Molecular Simulation
J.M. Castillo, T.J.H. Vlugt,
S, Hamad, S. Calero
J. Phys. Chem. C, 2010, 114, 22207-22213. PDF
- Morphological transformations and fusion of PbSe nanocrystals
studied using atomistic simulations
P.Z. Schapotschnikow,
M. van Huis, H. Zandbergen, D. Vanmaekelbergh, T.J.H. Vlugt
Nano
Letters, 2010, 10, 3966-3971. PDF
- Reconciling the Relevant Site Model and Dynamically Corrected
Transition State Theory
T.J.H. Vlugt, J. van den Bergh,
D. Dubbeldam, F. Kapteijn
Chem. Phys. Lett., 2010, 495, 77-79. PDF
- The force network ensemble for granular
packings
B.P. Tighe, J.H. Snoeijer, T.J.H. Vlugt, M. van
Hecke
Soft Matter, 2010, 6, 2908. PDF
- Potential desorbents for propane/propylene separation by gas
phase simulated moving bed: a molecular simulation study
M.A. Granato, T.J.H. Vlugt, A.E. Rodrigues
Industrial & Engineering
Chemistry Research, 2010, 49, 5826. PDF
- Diffusion in zeolites: extension of the relevant site model to
light gasses and mixtures thereof in zeolites DDR, CHA, MFI and
FAU
J. van den Bergh, S. Ban, T.J.H. Vlugt,
F. Kapteijn
Sep. Pur. Tech., 2010, 73, 151. PDF
- Energy transfer mechanism for downconversion in the
(Pr3+,Yb3+) couple
J.T. van Wijngaarden,
S. Scheidelaar, T.J.H. Vlugt, M.F. Reid, A. Meijerink
Phys. Rev. B, 2010, 81, 155112. PDF
- Diffusion of propane, propylene and isobutane in 13X zeolite by
molecular dynamics
M.A. Granato, M.A. Jorge, T.J.H. Vlugt,
A.E. Rodrigues
Chem. Eng. Sci., 2010, 65, 2656. PDF
- Adsorption and diffusion of water, methanol and ethanol in
all-silica DD3R: experiments and simulation
J. Kuhn,
J.M. Castillo, J. Gascon, S. Calero, D. Dubbeldam, T.J.H. Vlugt,
F. Kapteijn, J. Gross
J. Phys. Chem. C, 2010, 114, 6877. PDF
- Soft hedgehogs on stiff carpets: a molecular simulation study
of capped nanocrystals interacting with self-assembled monolayers of
alkylthiols on Au(111)
P.Z. Schapotschnikow,
T.J.H. Vlugt
J. Phys. Chem. C, 2010, 114, 2531. PDF
- Insight into the effect of dealumination on mordenite using
experimentally validated simulations
S. Ban, A.N.C. van Laak,
J. Landers, A.V. Neimark, P.E. de Jongh, K.P. de Jong,
T.J.H. Vlugt
J. Phys. Chem. C, 2010, 114, 2056. PDF
- Force balance in canonical ensembles of static granular
packings
B.P. Tighe, T.J.H. Vlugt
J. Stat. Mech., 2010,
P01015. PDF
- Downconversion for solar cells in
YF3:Nd3+,Yb3+
L. Aarts,
J.M. Meijer, B.M. van der Ende, T.J.H. Vlugt,
A. Meijerink
Phys. Rev. B, 2010, 81, 035107. PDF
- Modeling the loading dependency of diffusion in zeolites: the
relevant site model extended to mixtures in DDR-type
zeolite
J. van den Bergh, S. Ban, T.J.H. Vlugt,
F. Kapteijn
J. Phys. Chem. C., 2009, 113, 21856-21865. PDF
- Molecular simulation study on the separation of xylene isomers
in MIL-47 metal organic frameworks
J.M. Castillo, T.J.H. Vlugt,
S. Calero
J. Phys. Chem. C, 2009, 113, 20869-20874. PDF
- Force network ensemble for the triangular lattice: a tale of
tiles
B.P. Tighe, A.R.T. van Eerd, T.J.H. Vlugt
Chaos, 2009,
19, 041107. PDF
- Adsorption and diffusion of alkanes in Na-MOR: modeling the
effect of the aluminum distribution
S. Ban,
T.J.H. Vlugt
Journal of Chemical Theory and Computation, 2009, 5,
2858-2865. PDF
- Numerical study of the force network ensemble
A.R.T. van
Eerd, B.P. Tighe, T.J.H. Vlugt
Molecular Simulation, 2009, 35,
1168-1184. PDF
- Understanding interactions between capped nanocrystals:
three-body and chain packing effectsP.Z. Schapotschnikow,
T.J.H. Vlugt
J. Chem. Phys., 2009, 131, 124705. PDF
- Modeling the loading dependency of diffusion in zeolites: the
relevant site model
J. van den Bergh, S. Ban, T.J.H. Vlugt,
F. Kapteijn
J. Phys. Chem. C., 2009, 113, 17840-17850. PDF
- Evaluation of various water models for simulation of adsorption
in hydrophobic zeolites
J.M. Castillo, D. Dubbeldam,
T.J.H. Vlugt, B. Smit, S. Calero
Molecular Simulation, 2009, 35,
1067-1076. PDF
- Zeolite microporosity studied by molecular
simulation
S. Ban, T.J.H. Vlugt
Molecular Simulation, 2009,
35, 1105-1115. PDF
- Adsorption and diffusion of water, methanol and ethanol in
all-silica DD3R: experiments and simulation
J. Kuhn,
J.M. Castillo, J. Gascon, S. Calero, D. Dubbeldam, T.J.H. Vlugt,
F. Kapteijn, J. Gross
J. Phys. Chem. C, 2009, 113, 14290-14301. PDF
- Adsorption and binding of ligands to CdSe
nanocrystals
P.Z. Schapotschnikow, B. Hommersom,
T.J.H. Vlugt
J. Phys. Chem. C., 2009, 113, 12690-12698. PDF
- A Transferable force field for carbon dioxide adsorption in
zeolites
A. García-Sánchez, C.O. Ania,
J.B. Parra, D. Dubbeldam, T.J.H. Vlugt, R. Krishna,
S. Calero
J. Phys. Chem. C., 2009, 113, 8814-8820.
PDF
- Entropy maximization in the force network ensemble for granular
solids
B.P. Tighe, A.R.T. van Eerd, T.J.H. Vlugt
Phys. Rev. Lett., 2008, 100,
238001. PDF
- Molecular simulations of interacting
nanocrystals
P.Z. Schapotschnikow, R. Pool, T.J.H. Vlugt
Nano Letters, 2008, 8, 2930-2934. PDF
- Time-pependent photoluminescence spectroscopy as a tool to
measure the ligand exchange kinetics on a quantum dot
surface
R. Koole, P.Z. Schapotschnikow, C. de Mello Donega,
T.J.H. Vlugt, A. Meijerink
ACS Nano, 2008, 2, 1703-1714.
PDF
- Understanding water adsorption in Cu-BTC metal organic
frameworks
J.M. Castillo, T.J.H. Vlugt,
S. Calero
J. Phys. Chem. C, 2008, 112, 15934-15939. PDF
- Study on hexane adsorption in zeolite ITQ-29 by molecular
simulation
M. Granato, T.J.H. Vlugt,
A. Rodrigues
Adsorption, 2008, 14, 763-770. PDF
- Adsorption equilibrium of isobutane and 1-butene in zeolite 13X
by molecular simulation
M. Granato, N. Lamia, T.J.H. Vlugt,
A. Rodrigues
Industrial & Engineering Chemistry Research, 2008, 47,
6166-6174. PDF
- Unraveling argon adsorption processes in MFI-type
zeolite
E. García-Pérez, J. Parra Soto, C. Ania,
D. Dubbeldam, T.J.H. Vlugt, J.M. Castillo, P. Merkling, S. Calero
J. Phys. Chem. C., 2008, 112, 9976-9979. PDF
- Computing the heat of adsorption using molecular simulations:
the effect of strong Coulombic interactions
T.J.H. Vlugt,
E. García-Pérez, D. Dubbeldam, S. Ban,
S. Calero
Journal of Chemical Theory and Computation, 2008, 4,
1107-1118. PDF
- Coarse-grained model for gold nanocrystals with an organic
capping layer
P.Z. Schapotschnikow, R. Pool,
T.J.H. Vlugt
Mol. Phys., 2007, 105, 3177-3184. PDF
correct
figures can be found in the erratum PDF
- Adsorption selectivity of benzene and propene mixtures for
various zeolites
S. Ban, A. van Laak, P. de Jongh, J.P.J.M. van
der Eerden, T.J.H. Vlugt
J. Phys. Chem. C, 2007, 111, 17241
-17248. PDF
- Molecular simulation of propane-propylene binary adsorption in
zeolite 13X
M. Granato, T.J.H. Vlugt,
A. Rodrigues
Industrial & Engineering Chemistry Research, 2007, 46,
7239-7245. PDF
- Differences in cross-link chemistry between rigid and flexible
dithiol-molecules revealed by optical studies of CdTe Quantum
Dots
R. Koole, B. Luigjes, M. Tachiya, R. Pool, T.J.H. Vlugt,
C. de Mello Donega, A. Meijerink,
D. Vanmaekelbergh
J. Phys. Chem. C, 2007, 111, 11208-11215. PDF
- Solvent effects in adsorption of alkyl thiols on gold
structures: a molecular simulation study
R. Pool,
P.Z. Schapotschnikow, T.J.H. Vlugt
J. Phys. Chem. C, 2007, 111,
10201-10212. PDF
- The tail of the contact force distribution in static granular
materials
A.R.T. van Eerd, W.G. Ellenbroek, M. van Hecke,
J.H. Snoeijer, T.J.H. Vlugt
Phys. Rev. E., 2007, 75, 060302(R). PDF
- Selective adsorption of alkyl thiols on gold in different
geometries
P.Z. Schapotschnikow, R. Pool,
T.J.H. Vlugt
Computer Physics Communications, 2007, 177,
154-157. PDF
- Universal anisotropy in force networks under
shear
S. Ostojic, T.J.H. Vlugt, B. Nienhuis
Physical Review
E, 2007, 75, 030301(R). PDF
- Molecular simulation of propane-propylene binary
adsorption equilibrium in zeolite 4A
M. Granato,
T.J.H. Vlugt, A. Rodrigues
Industrial & Engineering Chemistry
Research, 2007, 46, 321-328. PDF
- A coarse-graining approach for the proton-complex in protonated
aluminosilicalites
S. Calero, M.D. Lobato,
E. García-Pérez, J.A. Mejias, S. Lago, T.J.H. Vlugt,
T.L.M. Maesen, B. Smit, D. Dubbeldam
J. Phys. Chem. B, 2006, 110,
5838-5841. PDF
- Photon management with lanthanides
A. Meijerink, R. Wegh, P. Vergeer, T.J.H. Vlugt
Optical Materials,
2006, 28, 575-581. PDF
- Sheared force-networks: anisotropies, yielding and
geometry
J.H. Snoeijer, W.G. Ellenbroek, T.J.H. Vlugt,
M. van Hecke
Phys. Rev. Lett, 2006, 96, 098001. PDF
- Modeling the release of proteins from degrading dex-HEMA
microspheres using kinetic Monte Carlo
simulations
K.D.F. Vlugt-Wensink, T.J.H. Vlugt,
W. Jiskoot, D.J.A. Crommelin, R. Verrijk, W.E. Hennink
Journal of
Controlled Release, 2006, 111, 117-127. PDF
- Dual release of proteins from porous polymeric
scaffolds
J. Sohier, T.J.H. Vlugt, N. Cabrol, K. de Groot,
J.M. Bezemer
Journal of Controlled Release, 2006, 111, 95-106. PDF
- Elucidating alkane adsorption in sodium-exchanged zeolites from
molecular simulations to empirical
equations
E. García-Pérez, I.M. Torréns,
S. Lago, D. Dubbeldam, T.J.H. Vlugt, T.L.M. Maesen, B. Smit,
R. Krishna, S. Calero
Applied Surface Science, 2005, 252,
716-722. PDF
- Molecular Simulations of the adsorption of cycloalkanes in
MFI-type silica
M. Schenk, B. Smit, T.L.M. Maesen,
T.J.H. Vlugt
Physical Chemistry Chemical Physics, 2005, 7,
2622. PDF
- Molecular simulation of loading dependent diffusion in
nanoporous materials using extended dynamically corrected transition
state theory
D. Dubbeldam, E. Beerdsen, T.J.H. Vlugt,
B. Smit
J. Chem. Phys., 2005, 122, 224712. PDF
- Simulating 1-alkene and alkane binary vapor-liquid equilibrium
using transferable force fields
T. McKnight, T.J.H. Vlugt,
P. Ahlström, M. Starzak, D. Ramjugernath, K. Bolton
Fluid
Phase Equilibria, 2005, 232, 136. PDF
- Stretching a heteropolymer
E. Jarkova,
T.J.H. Vlugt, N-K. Lee
J. Chem. Phys., 2005, 122, 114904. PDF
- Melting of a DPPC lipid bilayer observed with Atomic Force
Microscopy and computer simulation
F. Yarrow, T.J.H. Vlugt,
J.P.J.M. van der Eerden, M.M.E. Snel
J. Crystal Growth, 2005, 275,
e1417-e1421. PDF
- Local order in interfaces
J.P.J.M. van der Eerden,
J. Makkinje, T.J.H. Vlugt
J. Crystal Growth, 2005, 275, 83-90. PDF
- Quantum cutting by cooperative energy transfer in
YbxY(1-x)PO4:Tb3+
P. Vergeer, T.J.H. Vlugt, M.H.F. Kox, M.I. den Hertog, J.P.J.M. van
der Eerden, A. Meijerink
Phys. Rev. B., 2005, 71, 014119. PDF
- Ensemble theory for force networks in hyperstatic granular
matter
J.H. Snoeijer, T.J.H. Vlugt, W.G. Ellenbroek, M. van
Hecke, J.M.J. van Leeuwen
Phys. Rev. E., 2004, 70, 061306. PDF
- United atom force field for alkanes in nanoporous
materials
D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna,
T.L.M. Maesen, B. Smit
J. Phys. Chem. B, 2004, 108, 12301-12313. PDF
- Understanding the role of sodium during adsorption. a force
field for alkanes in sodium exchanged faujasites
S. Calero,
D. Dubbeldam, R. Krishna, B. Smit, T.J.H. Vlugt, J.F.M. Denayer,
J.A. Martens, T.L.M. Maesen
J. Am. Chem. Soc., 2004, 126,
11377-11386. PDF
- Force field parameterization through fitting on inflection
points in isotherms
D. Dubbeldam, S. Calero, T.J.H. Vlugt,
R. Krishna, T.L.M. Maesen, E. Beerdsen, B. Smit
Phys. Rev. Lett.,
2004, 93, 088302. PDF
- Force network ensemble: a new approach to static granular
matter
J.H. Snoeijer, T.J.H. Vlugt, M. van Hecke, W. van
Saarloos
Phys. Rev. Lett., 2004, 92, 054302. PDF
- Simulating the effect of non-framework cations on the
adsorption of alkanes in MFI zeolites
E. Beerdsen,
D. Dubbeldam, B. Smit, T.J.H. Vlugt, S. Calero
J. Phys. Chem. B,
2003, 107, 12088-12096. PDF
- Dynamic pruned-enriched Rosenbluth method
N. Combe,
T.J.H. Vlugt, P.R. ten Wolde, D. Frenkel
Mol. Phys., 2003, 101,
1675-1682. PDF
- Shape selectivity through entropy
M. Schenk,
Th.L.M. Maesen, T.J.H. Vlugt, L. van Benthem, M.G. Verbeek,
B. Schnell, B. Smit
J. Catal., 2003, 214, 88-99. PDF
- Influence of framework flexibility on the adsorption properties
of hydrocarbons in the zeolite silicalite
T.J.H. Vlugt,
M. Schenk
J. Phys. Chem. B., 2002, 106, 12757-12763. PDF
- Measurement of chemical potentials of systems with strong
excluded volume interactions by computing the density of
states
T.J.H. Vlugt
Mol. Phys., 2002, 100, 2763-2771. PDF
- Computing phase equilibria by parallel excluded volume
tempering
T.J.H. Vlugt, B. Dünweg
J. Chem. Phys., 2001,
115, 8731-8741. PDF
- Differences between MFI- and MEL-type zeolites in paraffin
hydrocracking
Th.L.M. Maesen, M. Schenk, T.J.H. Vlugt,
B. Smit
J. Catal., 2001, 203, 281-291. PDF
- Shape selectivity in hydrocarbon hydroconversion
M. Schenk,
B. Smit, T.J.H. Vlugt, Th.L.M. Maesen
Angew. Chem. Int. Ed, 2001,
40, 736-738. PDF
- Seperation of alkane isomers by exploiting entropy effects
during adsorption on silicalite-1: a CBMC simulation study
M. Schenk, S.L. Vidal, T.J.H. Vlugt, B. Smit,
R. Krishna
Langmuir, 2001, 17, 1558-1570. PDF
- On the efficient sampling of pathways in the transition path
ensemble
T.J.H. Vlugt, B. Smit
PhysChemComm, 2001, 4,
11-17. PDF
- Diffusion of isobutane in silicalite studied by transition path
sampling
T.J.H. Vlugt, C. Dellago, B. Smit
J. Chem. Phys.,
2000, 113, 8791-8799. PDF
- The shape selectivity of paraffin hydroconversion on TON-, MTT-
and AEL-type sieves
Th.L.M. Maesen, M. Schenk, T.J.H. Vlugt,
J.P. de Jonge, B. Smit
J. Catal., 1999, 188, 403-412. PDF
- Recoil growth algorithm for chain molecules with continuous
interactions
S. Consta, T.J.H. Vlugt, J. Wichers Hoeth,
B. Smit, D. Frenkel
Mol. Phys., 1999, 97, 1243-1254. PDF
- Efficiency of parallel CBMC simulations
T.J.H.
Vlugt
Molecular Simulation, 1999, 23, 63-78. PDF
- Molecular simulations of adsorption isotherms for linear and
branched alkanes and their mixtures in silicalite
T.J.H. Vlugt,
R. Krishna, B. Smit
J. Phys. Chem. B, 1999, 103, 1102-1118. PDF
- Influence of isotherm inflection on diffusion in
silicalite
R. Krishna, T.J.H. Vlugt,
B. Smit
Chem. Eng. Sci., 1999, 54, 1751-1757. PDF
- Molecular dynamics simulation of the Maxwell-Stefan diffusion
coefficients in Lennard-Jones liquid mixtures
I.M.J.J. van de
Ven-Lucassen, A.M.V.J. Otten, T.J.H. Vlugt,
P.J.A.M. Kerkhof
Molecular Simulation, 1999, 23, 43-54. PDF
- Molecular dynamics simulation of self-diffusion and
Maxwell-Stefan diffusion coefficients in liquid mixtures of methanol
and water
I.M.J.J. van de Ven-Lucassen, T.J.H. Vlugt,
A.J.J. van der Zanden, P.J.A.M. Kerkhof
Molecular Simulation, 1999,
23, 79-94. PDF
- Combining dissipative particle dynamics and Monte Carlo
techniques
S. Willemsen, T.J.H. Vlugt, H. Hoefsloot,
B. Smit
Journal of Computational Physics, 1998, 147, 507-517. PDF
- Improving the efficiency of the CBMC
algorithm
T.J.H. Vlugt, M.G. Martin., B. Smit, J.I. Siepmann,
R. Krishna
Mol. Phys., 1998, 94, 727-733. PDF
- Sorption-induced diffusion-selective separation of hydrocarbon
isomers using silicalite
R. Krishna, B. Smit,
T.J.H. Vlugt
J. Phys. Chem. A, 1998, 102, 7727-7730. PDF
- Adsorption of short linear alkanes and their mixtures in
silicalite
Z. Du, G. Manos, T.J.H. Vlugt, B. Smit
AIChE
Journal, 1998, 44, 1756-1764. PDF
- Simulation of alkane adsorption in the aluminophosphate
molecular sieve ALPO4-5
T. Maris, T.J.H. Vlugt,
B. Smit
J. Phys. Chem. B, 1998, 102, 7183-7189. PDF
- Using molecular dynamics to obtain Maxwell-Stefan diffusion
coefficients in liquid systems
I.M.J.J van de Ven-Lucassen,
T.J.H. Vlugt, A.J.J. van der Zanden, P.J.A.M. Kerkhof
Mol. Phys.,
1998, 94, 495-503. PDF
- Adsorption of linear and branched alkanes in the zeolite
silicalite-1
T.J.H. Vlugt, W. Zhu, F. Kapteijn, J.A. Moulijn,
B. Smit, R. Krishna
J. Am. Chem. Soc., 1998, 120, 5599-5600. PDF
Other
- Electron microscopy investigations of cation exchange in
colloidal PbSe/CdSe nanocrystals
A. Yalcin, B. Goris, Z. Fan,
T.J.H. Vlugt, A.van Blaaderen, D. Vanmaekelbergh, S. Bals, M.A. van
Huis
European Microscopy Congress 2016:
Proceedings PDF
- Molecular Simulation of NH3/Ionic Liquid Mixtures
for Absorption Heat Pump Cycles
A. Kabra, T.M. Becker, M. Wang,
C.A. Infante Ferreira, T.J.H. Vlugt
submitted.
- Metal-organic frameworks voor duurzaam koelen en
verwarmen
M.F. de Lange, T.J.H. Vlugt, J. Gascon,
F. Kapteijn
NPS, 2016.
- Direct Calculation of the Thermodynamic Correction Factor,
Gamma, from Molecular Dynamics Simulations
S.K. Schnell,
T.J.H. Vlugt, J.M. Simon, S. Kjelstrup,
D. Bedeaux
diffusion-fundamentals.org, 2011, 16, 72. PDF
- Multicomponent Maxwell-Stefan Diffusivities at Infinite
Dilution
T.J.H. Vlugt, X. Liu,
A. Bardow
diffusion-fundamentals.org, 2011, 16, 74. PDF
- Moleculaire vrijheden in een thermodynamische
gevangenis
T.J.H. Vlugt
Inaugural lecture, Delft University
of Technology, 14 september 2011.
- Krachtenbalans op zandkorrels
T.J.H. Vlugt,
A.R.T. van Eerd
Vakidioot, Studievereniging A-Eskwadraat, 2005,
19-23. PDF
- Hoe werken anesthetica? Een numeriek
model
M. Kranenburg, T.J.H. Vlugt (2003)
natuurkunde.nl
- Kritieke eigenschappen van alkanen
T.J.H. Vlugt
(2003)
natuurkunde.nl
- Welke deeltjes stapelen het beste?
T.J.H. Vlugt
(2003)
natuurkunde.nl
- Het Kepler probleem, 400 jaar na dato alsnog bewezen?
T.J.H. Vlugt (2003)
natuurkunde.nl
- Adsorption and diffusion in zeolites: a computational study
T.J.H. Vlugt
PhD thesis, University of Amsterdam, 2000. PDF
- Advanced CBMC techniques
T.J.H. Vlugt,
B. Smit
Proceedings of the workshop "Molecular dynamics on parallel
computers"
Jülich, Germany, February 8-10 1999; Editors:
R. Esser, P. Grassberger, J. Grotendorst, M. Lewerenz, World
Scientific, 2000.
- Adsorption of linear and branched alkanes in ferrierite: a
computational study
T.J.H. Vlugt, B. Smit,
R. Krishna
Proceedings of the 12th International Zeolite
Conference, Treacy, M.M.J., Marcus, B.K., Bisher, M.E., and Higgins,
J.B. (eds)
Materials Research Society, Vol 1, 325-332 Warrendale,
PA (1999). PDF
- Determining concentration dependent diffusivity in food
materials
S. Yamamoto, W.J. Coumans, T.J.H. Vlugt
Proc. 7th
Int. Congress on Engineering and Food (ICEF 7)
Brighton, May 1997,
editor Ronald Jowitt, part 1, A164-A167, 1997. PDF