Thijs J.H. Vlugt

Theses

  1. Molecular Simulations of Acid Gas Absorption into Aqueous Solvents
    H. Mert Polat, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2024.
  2. 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.
  3. Molecular simulation of deep eutectic solvents
    Hirad S. Salehi, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2022.
  4. Jamming in soft disk packings
    Dion Koeze, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2022.
  5. Kirkwood-Buff integrals from molecular simulation
    N. Dawass, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2021.
  6. Adsorption and separation of C8 aromatic hydrocarbons in zeolites
    Sebastian Caro Ortiz, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2021.
  7. Transient mechanics of foams and emulsions
    Julia Boschan, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2021.
  8. 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.
  9. Molecular Simulation of Phase and Reaction Equilibria: Software and Algorithm Development
    Remco Hens, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2020.
  10. 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.
  11. Thermodynamics of industrially relevant systems: method development and applications
    Ahmadreza Rahbari, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2020.
  12. Upgrading waste streams with wet compression
    Vilborg Gudjonsdottir, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2020.
  13. Molecular Simulation of Tunable Materials: Metal-Organic Frameworks and Ionic Liquids
    Tim Becker, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2019.
  14. Zeolite-based separation and production of branched hydrocarbons
    Ali Poursaeidesfahani, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2019.
  15. Highly efficient absorption heat pump and refrigeration systems based on ionic liquids
    Meng Wang, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2019.
  16. Mechanics of marginal solids: length, strain, and time scales
    Karsten Baumgarten, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2019.
  17. Hydrate slurry as cold energy storage and distribution medium
    Hongxia Zhou, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2017.
  18. In-line monitoring of solvents during CO2 absorption using multivariate data analysis
    Alexandr Kachko, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2016.
  19. Molecular simulations of nanoscale transformations in ionic semiconductor nanocrystals
    Zhaochuan Fan, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2016.
  20. 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.
  21. CO2 capture with Ionic Liquids: Experiments and Molecular Simulations
    Mahinder Ramdin, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2015.
  22. Absorption of greenhouse gasses in liquids: a molecular approach
    Sayee Prasaad Balaji, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2015.
  23. 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.
  24. 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.
  25. CO2 capture with liquid crystals: a phase equilibrium study
    Mariëtte de Groen, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2015.
  26. 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.
  27. Aerosol-based Emission, Solvent Degradation, and Corrosion in Post Combustion CO2 Capture
    Purvil Khakharia, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2015.
  28. Mini-channel heat exchangers for industrial distillation processes
    D.M. van de Bor, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2014.
  29. Molecular simulation of zeolites: heterogeneous systems at equilibrium and non-equilibrium
    S.K. Schnell, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2013.
  30. 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.
  31. Diffusion in Liquids: Equilibrium Molecular Simulations and Predictive Engineering Models
    X. Liu, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2013.
  32. Computational Study of Adsorption and Diffusion in Zeolites with Cations
    A. García-Sánchez, PhD thesis, Universidad Pablo de Olavide, Seville, Spain, 2012.
  33. Molecular simulations in microporous materials: adsorption and separation
    J.M. Castillo Sanchez, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2010.
  34. Molecular simulations of capped nanocrystals
    P.Z. Schapotschnikow, PhD thesis, Delft University of Technology, Delft, The Netherlands, 2010.
  35. Computer simulation of zeolites: adsorption, diffusion and dealumination
    S. Ban, PhD thesis, Utrecht University, Utrecht, The Netherlands, 2009.
  36. Statistics of large contact forces in granular matter
    A.R.T. van Eerd, PhD thesis, Utrecht University, Utrecht, The Netherlands, 2008.

Book Contributions

  1. 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
  2. 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
  3. 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.
  4. 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)
  5. 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)
  6. 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 and Web of Science)

  1. 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, in press.
  2. 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
    submitted.
  3. 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
  4. 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
  5. 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
  6. 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, in press. PDF
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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, 2023, in press. PDF
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. Partial Molar Properties from Single Molecular Dynamics Simulations
    T.J.H. Vlugt
    Molecular Simulation, 2023, 49, 109-116. PDF
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53. 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
  54. 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
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. 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
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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.
  93. 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
  94. 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
  95. 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
  96. 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
  97. 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
  98. 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
  99. 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
  100. 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
  101. 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
  102. 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
  103. 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
  104. 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
  105. 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
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. iRASPA: GPU-Accelerated Visualization Software for Materials Scientists
    D. Dubbeldam, S. Calero, T.J.H. Vlugt
    Molecular Simulation, 2018, 44, 653-676. PDF  iTunes  Linux  web  Gallery
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 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
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. 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
  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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
  139. 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
  140. 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
  141. 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
  142. 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
  143. 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
  144. 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
  145. 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
  146. 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
  147. 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
  148. 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
  149. 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
  150. 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
  151. 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
  152. 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
  153. Liquid-Crystal Phase Equilibria of Lennard-Jones Chains
    B. Oyarzun, T. van Westen, T.J.H. Vlugt
    Molecular Physics, 2016, 114, 895-908. PDF
  154. 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
  155. 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
  156. 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
  157. 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
  158. 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
  159. 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
  160. 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
  161. 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
  162. 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
  163. 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
  164. 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
  165. 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
  166. 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
  167. 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
  168. 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
  169. 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
  170. 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
  171. 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
  172. 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
  173. 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
  174. 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
  175. 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
  176. 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
  177. 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
  178. 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
  179. 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
  180. 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
  181. 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
  182. 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
  183. 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
  184. 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
  185. 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
  186. 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
  187. 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
  188. 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
  189. 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
  190. 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
  191. 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
  192. 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
  193. 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
  194. 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
  195. 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
  196. 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
  197. 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
  198. 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
  199. 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
  200. 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
  201. 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
  202. 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
  203. 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
  204. 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
  205. 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
  206. 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
  207. 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
  208. 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
  209. 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
  210. 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
  211. 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
  212. 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
  213. 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
  214. 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
  215. 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
  216. 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
  217. 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
  218. 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
  219. 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
  220. 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
  221. 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
  222. 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
  223. 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
  224. 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
  225. 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
  226. 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
  227. 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
  228. 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
  229. 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
  230. 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
  231. 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
  232. 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
  233. 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
  234. 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
  235. 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
  236. 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
  237. 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
  238. 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
  239. 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
  240. 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
  241. 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
  242. 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
  243. 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
  244. 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
  245. 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
  246. 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
  247. 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
  248. 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
  249. Multicomponent Maxwell-Stefan Diffusivities at Infinite Dilution
    X. Liu, A. Bardow, T.J.H. Vlugt
    Ind. Eng. Chem. Res., 2011, 50, 4776-4782. PDF
  250. Stress fluctuations in granular force networks
    B.P. Tighe, T.J.H. Vlugt
    J. Stat. Mech., 2011, P04002. PDF
  251. 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
  252. 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
  253. 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
  254. 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
  255. 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
  256. 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
  257. 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
  258. 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
  259. 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
  260. 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
  261. 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
  262. 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
  263. 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
  264. 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
  265. Force balance in canonical ensembles of static granular packings
    B.P. Tighe, T.J.H. Vlugt
    J. Stat. Mech., 2010, P01015. PDF
  266. 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
  267. 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
  268. 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
  269. 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
  270. 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
  271. 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
  272. Understanding interactions between capped nanocrystals: three-body and chain packing effects
    P.Z. Schapotschnikow, T.J.H. Vlugt
    J. Chem. Phys., 2009, 131, 124705. PDF
  273. 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
  274. 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
  275. Zeolite microporosity studied by molecular simulation
    S. Ban, T.J.H. Vlugt
    Molecular Simulation, 2009, 35, 1105-1115. PDF
  276. 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
  277. 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
  278. 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
  279. 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
  280. Molecular simulations of interacting nanocrystals
    P.Z. Schapotschnikow, R. Pool, T.J.H. Vlugt
    Nano Letters, 2008, 8, 2930-2934. PDF
  281. 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
  282. 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
  283. 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
  284. 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
  285. 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
  286. 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
  287. 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
  288. 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
  289. 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
  290. 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
  291. 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
  292. 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
  293. 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
  294. Universal anisotropy in force networks under shear
    S. Ostojic, T.J.H. Vlugt, B. Nienhuis
    Physical Review E, 2007, 75, 030301(R). PDF
  295. 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
  296. 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
  297. Photon management with lanthanides
     A. Meijerink, R. Wegh, P. Vergeer, T.J.H. Vlugt
    Optical Materials, 2006, 28, 575-581. PDF
  298. 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
  299. 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
  300. 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
  301. 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
  302. 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
  303. 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
  304. 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
  305. Stretching a heteropolymer
    E. Jarkova, T.J.H. Vlugt, N-K. Lee
    J. Chem. Phys., 2005, 122, 114904. PDF
  306. 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
  307. 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
  308. 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
  309. 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
  310. 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
  311. 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
  312. 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
  313. 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
  314. 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
  315. Dynamic pruned-enriched Rosenbluth method
    N. Combe, T.J.H. Vlugt, P.R. ten Wolde, D. Frenkel
    Mol. Phys., 2003, 101, 1675-1682. PDF
  316. 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
  317. 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
  318. 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
  319. Computing phase equilibria by parallel excluded volume tempering
    T.J.H. Vlugt, B. Dünweg
    J. Chem. Phys., 2001, 115, 8731-8741. PDF
  320. 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
  321. 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
  322. 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
  323. On the efficient sampling of pathways in the transition path ensemble
    T.J.H. Vlugt, B. Smit
    PhysChemComm, 2001, 4, 11-17. PDF
  324. 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
  325. 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
  326. 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
  327. Efficiency of parallel CBMC simulations
    T.J.H. Vlugt
    Molecular Simulation, 1999, 23, 63-78. PDF
  328. 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
  329. Influence of isotherm inflection on diffusion in silicalite
    R. Krishna, T.J.H. Vlugt, B. Smit
    Chem. Eng. Sci., 1999, 54, 1751-1757. PDF
  330. 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
  331. 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
  332. 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
  333. 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
  334. 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
  335. 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
  336. 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
  337. 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
  338. 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

  1. 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
  2. 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.
  3. Metal-organic frameworks voor duurzaam koelen en verwarmen
    M.F. de Lange, T.J.H. Vlugt, J. Gascon, F. Kapteijn
    NPS, 2016.
  4. 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
  5. Multicomponent Maxwell-Stefan Diffusivities at Infinite Dilution
    T.J.H. Vlugt, X. Liu, A. Bardow
    diffusion-fundamentals.org, 2011, 16, 74. PDF
  6. Moleculaire vrijheden in een thermodynamische gevangenis
    T.J.H. Vlugt
    Inaugural lecture, Delft University of Technology, 14 september 2011.
  7. Krachtenbalans op zandkorrels
    T.J.H. Vlugt, A.R.T. van Eerd
    Vakidioot, Studievereniging A-Eskwadraat, 2005, 19-23. PDF
  8. Hoe werken anesthetica? Een numeriek model
    M. Kranenburg, T.J.H. Vlugt (2003)
    natuurkunde.nl
  9. Kritieke eigenschappen van alkanen
    T.J.H. Vlugt (2003)
    natuurkunde.nl
  10. Welke deeltjes stapelen het beste?
    T.J.H. Vlugt (2003)
    natuurkunde.nl
  11. Het Kepler probleem, 400 jaar na dato alsnog bewezen?
    T.J.H. Vlugt (2003)
    natuurkunde.nl
  12. Adsorption and diffusion in zeolites: a computational study
    T.J.H. Vlugt
    PhD thesis, University of Amsterdam, 2000. PDF
  13. 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.
  14. 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
  15. 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