Fundamentals and Practice in Statistical Thermodynamics

Informationen zum Autor Jianzhong Wu, PhD, is a member of the faculty of the Deparmtnet of Chemical and Environmental Engineering and the cooperating/collaborating faculty of Bioengineering, Materials Science and Engineering, and Mathematics Department at the University of California, Riverside. He is an elected fellow fo the American Physical Society and the American Institute for Medical and Biological Engineering John M. Prausnitz, PhD, is a professor of chemical engineering at the University of California, Berkeley. He is a member of the National Academy of Sciences, National Academy of Engineering, and American Academy of Arts and Sciences. He is also a recipient of the National Medal of Science in recognition of his pioneering work on engineering-oriented molecular thermodynamics. Klappentext Bridge the gap between thermodynamic theory and engineering practice with this essential textbook Thermodynamics is a discipline which straddles the fields of chemistry, physics, and engineering, and has long been a mainstay of undergraduate and graduate curricula. Conventional thermodynamics courses, however, often ignore modern developments in statistical mechanics, such as molecular simulation methods, cooperative phenomena, phase transitions, universality, as well as liquid-state and polymer theories, despite their close relevance to both fundamental research and engineering practice. Fundamentals and Practice in Statistical Thermodynamics fills this gap with an essential book that applies up-to-date statistical-mechanical techniques to address the most crucial thermodynamics problems found in chemical and materials systems. It is ideally suited to introduce a new generation of researchers and molecular engineers to modern thermodynamic topics with numerous cutting-edge applications. From Fundamentals and Practice in Statistical Thermodynamics readers will also find: An introduction to statistical-mechanical methods including molecular dynamics simulation, Monte Carlo simulation, as well as the molecular theories of phase transitions, classical fluids, electrolyte solutions, polymeric materials, and more Illustrative examples and exercise problems with solutions to facilitate student understandingSupplementary online materials covering the basics of quantum mechanics, density functional theory, variational principles of classical mechanics, intermolecular interactions, and many more subjects Fundamentals and Practice in Statistical Thermodynamics is ideal for graduate and advanced undergraduate students in chemical engineering, biomolecular engineering, environmental engineering, materials science and engineering, and all related scientific subfields of physics and chemistry. Inhaltsverzeichnis Chapter 1 Microscopic Origin of Thermodynamics1.1 Microscopic constituents of thermodynamic systems1.2 Thermodynamic relations1.3 Microscopic uncertainty, ensemble average, and ergodicity1.4 Entropy and information1.5 Ab initio thermodynamics1.6 Statistical-mechanical models1.7 Additivity and relativity of thermodynamic quantitiesProblemsChapter 2 Statistical Ensembles and MD Simulation2.1 Microcanonical ensemble2.2 Basics of MD simulation2.3 Canonical ensemble2.4 Thermostat methods in MD2.5 Langevin dynamics2.6 Fluctuation-dissipation theorem2.7 Isobaric-isothermal ensemble2.8 Isobaric molecular dynamics2.9 Grand canonical ensemble2.10 Transformation between ensembles2.11 Generalized ensemblesAppendix 2A Virial theoremAppendix 2B The Nosé-Hoover thermostatProblemsChapter 3 Ideal Gases and Single-Molecule Thermodynamics3.1 Non-interacting systems3.2 Monatomic ideal gases3.3 Diatomic molecules3.4 Polyatomic molecules3.5 Chemical equilibrium3.6 Gas adsorption at solid surfaces and in porous materials3.7 Thermodynamics of gas hydrates3.8 Ideal polymer chains and freely-jointed chain model3.9 Gau...

Auteur

Jianzhong Wu, PhD, is a member of the faculty of the Deparmtnet of Chemical and Environmental Engineering and the cooperating/collaborating faculty of Bioengineering, Materials Science and Engineering, and Mathematics Department at the University of California, Riverside. He is an elected fellow fo the American Physical Society and the American Institute for Medical and Biological Engineering John M. Prausnitz, PhD, is a professor of chemical engineering at the University of California, Berkeley. He is a member of the National Academy of Sciences, National Academy of Engineering, and American Academy of Arts and Sciences. He is also a recipient of the National Medal of Science in recognition of his pioneering work on engineering-oriented molecular thermodynamics.

Texte du rabat

Bridge the gap between thermodynamic theory and engineering practice with this essential textbook Thermodynamics is a discipline which straddles the fields of chemistry, physics, and engineering, and has long been a mainstay of undergraduate and graduate curricula. Conventional thermodynamics courses, however, often ignore modern developments in statistical mechanics, such as molecular simulation methods, cooperative phenomena, phase transitions, universality, as well as liquid-state and polymer theories, despite their close relevance to both fundamental research and engineering practice. Fundamentals and Practice in Statistical Thermodynamics fills this gap with an essential book that applies up-to-date statistical-mechanical techniques to address the most crucial thermodynamics problems found in chemical and materials systems. It is ideally suited to introduce a new generation of researchers and molecular engineers to modern thermodynamic topics with numerous cutting-edge applications. From Fundamentals and Practice in Statistical Thermodynamics readers will also find:

• An introduction to statistical-mechanical methods including molecular dynamics simulation, Monte Carlo simulation, as well as the molecular theories of phase transitions, classical fluids, electrolyte solutions, polymeric materials, and more
• Illustrative examples and exercise problems with solutions to facilitate student understanding
• Supplementary online materials covering the basics of quantum mechanics, density functional theory, variational principles of classical mechanics, intermolecular interactions, and many more subjects Fundamentals and Practice in Statistical Thermodynamics is ideal for graduate and advanced undergraduate students in chemical engineering, biomolecular engineering, environmental engineering, materials science and engineering, and all related scientific subfields of physics and chemistry.

Contenu

Chapter 1 Microscopic Origin of Thermodynamics 1.1 Microscopic constituents of thermodynamic systems 1.2 Thermodynamic relations 1.3 Microscopic uncertainty, ensemble average, and ergodicity 1.4 Entropy and information 1.5 Ab initio thermodynamics 1.6 Statistical-mechanical models 1.7 Additivity and relativity of thermodynamic quantities Problems Chapter 2 Statistical Ensembles and MD Simulation 2.1 Microcanonical ensemble 2.2 Basics of MD simulation 2.3 Canonical ensemble 2.4 Thermostat methods in MD 2.5 Langevin dynamics 2.6 Fluctuation-dissipation theorem 2.7 Isobaric-isothermal ensemble 2.8 Isobaric molecular dynamics 2.9 Grand canonical ensemble 2.10 Transformation between ensembles 2.11 Generalized ensembles Appendix 2A Virial theorem Appendix 2B The Nosé-Hoover thermostat Problems Chapter 3 Ideal Gases and Single-Molecule Thermodynamics 3.1 Non-interacting systems 3.2 Monatomic ideal gases 3.3 Diatomic molecules 3.4 Polyatomic molecules 3.5 Chemical equilibrium 3.6 Gas adsorption at solid surfaces and in porous materials 3.7 Thermodynamics of gas hydrates 3.8 Ideal polymer chains and freely-jointed chain model 3.9 Gaussian chain models 3.10 Statistics of ideal copolymer chains 3.11 Worm-like chain model 3.12 Random-walk models Problems Chapter 4 Thermodynamics of Light, Electrons and Phonons 4.1. Quantum particles 4.2.…