Introduction to Molecular Simulation and Statistical Thermodynamics
T.J.H. Vlugt, J.P.J.M. van der Eerden, M. Dijkstra, B. Smit, D. Frenkel
- Download the book (pdf format). Last update: 15-6-2009
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(tgz format). Last update: 4-4-2011
- Please cite this book as:
Introduction to Molecular Simulation
and Statistical Thermodynamics
Thijs J.H. Vlugt, Jan P.J.M. van
der Eerden, Marjolein Dijkstra, Berend Smit, Daan Frenkel
available from https://thijsvlugt.github.io/website/imsst/
ISBN: 978-90-9024432-7
Delft, The Netherlands, 2008.
Statistical Thermodynamics and Molecular Simulation aim at describing
the properties of systems that consist of many individual particles
(atoms, molecules). Although the properties of the complete system
follow directly from the properties and interactions of the individual
particles, usually these properties cannot be calculated directly by
using pen and paper only. Computer simulations are a convenient and
modern tool to actually calculate these properties. These so-called
molecular simulations are widely used in the field of chemistry and
physics to (1) predict properties of existing or new materials, (2)
predict new phenomena, which may lead to new experiments and the
development of new theories (3) test approximate theories for these
systems.
Our book is organized into two parts. In Part I, the concepts of
statistical thermodynamics are illustrated with simple computer
simulations. These concepts (for example the second law of
thermodynamics) can be quite abstract for beginning students. Our
teaching experience is that computer simulations are an excellent tool
for understanding these concepts. This part of the book is
specifically aimed at the bachelor level. In Part II, the basics of
molecular simulations are explained based on the concepts that were
introduced in Part I. It is shown how these simulations can be used to
calculate properties of systems of interacting molecules. This part of
the book is specifically aimed at the master level. A beginning master
student with some basic knowledge of classical thermodynamics will be
able to start with Part II of the book.