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This unique text introduces classical statistical mechanics using molecular dynamic simulations to teach and explore the subject. Theory is presented and backed up with results and provision is made for students to develop and implement their own simulations. Although one of the main priorities of the text is the simplicity of the presentation, all the results of numerical simulations are accompanied by comprehensive theoretical treatment. Illustrated by numerous figures and animations, the book will be useful for students and professionals wishing to receive a contemporary understanding of statistical physics and use the methods in their modeling of properties of materials and biomolecular systems.
Preface 1. Phase space 2. Evolution of phase space distribution function. 3. Equilibrium distributions. 4. Ensemble of free particles 5. Ensemble of interacting particles. 6. Temperature 7. Pressure, stress, tension 8. Entropy 9. Gibbs distribution 10. Isothermal ensemble 11. Free energy 12. Grand canonical ensemble 13 Isobaric ensembles 14. Thermodynamical potentials. 15. Finite ensembles and thermodynamics 16 Equation of state for nonideal gas. 17. Processes in ideal gas. 18. Processes in non ideal gas 19. Reaction coordinate 20. Structural phase transitions 21. Phase transitions with change of aggregate state 22. Phase transitions in Ising model Appendix A Appendix B