Fundamentals and Practice in Statistical Thermodynamics

J. Wu and J. M. Prausnitz 

ISBN: 978-1-394-16142-3  (944 Pages)

 Wiley Book Page Amazon

"A systematic exposition of the fundamental principles with an emphasis on the practical needs, particularly in the emerging areas of chemical and biomolecular engineering."

This text introduces the fundamental principles of statistical mechanics to bridge the microscopic details associated with the individual elements of thermodynamic systems with their macroscopic behavior including cooperative phenomena and phase transition. The self-contained text offers a comprehensive description of the microscopic origins of thermodynamic variables, the physical significance of microstates according to the first principles of quantum mechanics as well as phenomenological models, and the dynamic equations dictating the time evolution of microstates in different statistical ensembles (Chapters 1 and 2). Applications of the fundamental principles of statistical mechanics to non-interacting quantum and classical systems are discussed in the context of both idealized and realistic models with a balance of pedagogy and practical use (Chapters 3 and 4). For non-ideal molecular systems, the fundamental principles can be implemented with simulation methods systematically, i.e., through molecular dynamics (Chapter 2) or Monte Calo simulation (Chapter 6). To understand cooperative phenomena and phase transition in thermodynamic systems, we use the Ising model as a pedagogical paradigm to elucidate important concepts such as correlation length, order parameters, mean-field approximation, thermal fluctuations, and universality (Chapter 5). For quantitative predictions, special attention is given to the development of liquid-state methods for describing the properties of chemical systems such as colloids, polymers, and electrolyte solutions (Chapters 7-9). The book need not be read in order; each chapter or section can be studied independently.

Dozens of exercise problems (with detailed solutions), many extracted from the recent literature, are included after each chapter of the text to elucidate the diverse applications of statistical thermodynamics to chemical and biological systems as well as materials engineering. For self-supporting, the text also includes many appendices that provide the mathematical details, and online Supplementary Materials introducing the basics of quantum mechanics, variational methods for classical mechanics, electronic density functional theory, and intermolecular interactions.

Variational Methods in Molecular Modeling

J. Wu, Ed. 

Springer, 2017 ISBN: 978-981-10-2500-6 (Print) 978-981-10-2502-0 (Online) 

Amazon

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors.

All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.

R14. J. Wu,  “Understanding the Electric Double-Layer Structure, Capacitance, and Charging Dynamics”, Chemical Reviews, 122, 12, 10821–10859, 2022.

R13. J. Wu and M. Gu, "Emulating the First Principles of Matter: A Probabilistic Roadmap",  https://doi.org/10.48550/arXiv.2010.05942

R12.  C. Lian, K. Liu, Y. Tian, D. J. Wesolowski and J. Wu,  “Modeling Nanoporous Materials for the Next Generation of Supercapacitors”, Handbook on Porous Materials, Volume 4, edited by D. Eisenberg, World Scientific Publishing (Singapore), 2020.

R11. C. Zhan, C. Lian, Y. Zhang, M. Tompson, Y. Xie, J. Wu, P. T. Cummings, P. R. C. Kent, D. Jiang, D. J. Wesolowski, “Computational Insights into Materials and Interfaces for Capacitive Energy Storage”,  Advanced Science, 4, 1700059, 2017.

R10.  Z. Liu, J. Ge, D.N. Lu, G. Q. Jiang and J. Wu, “Recent advances in nanostructured enzyme catalysis for chemical synthesis in organic solvents”, , in “Biocatalysis and Nanotechnology”, edited by P. Grunwald, Pan Stanford, Singapore, 2017.

R9. J. Kim and J. Wu, "Molecular Models for Hepatitis B Virus Capsid Formation, Maturation and Envelopment", in "Self-Assembling Systems: Theory and Simulation", edited by L.-T. Yan, John Wiley & Sons: Oxford, UK,  2017.

R8. J. Wu, “Classical density functional theory for molecular systems”, in "Variational Methods in Molecular Modeling", edited by J. Wu, Springer, 2017.

R7. J. Wu, “Square-Gradient Model for Inhomogeneous Systems: From Simple Fluids to Microemulsions, Polymer Blends and Electrons”, "Variational Methods in Molecular Modeling", edited by J. Wu, Springer, 2017.

R6. M. Nada, S. Dai, J. Wu and D.E. Jiang, “Theoretic Insights into Porous Carbon-Based Supercapacitors”, Chapter in “Nanocarbons for Advanced Energy Storage” edited by X. L. Feng, John Wiley & Sons, Inc., 361-378, 2015 (invited).

R5. J. Wu, ''Density functional theory for liquid structure and thermodynamics,'' pp1-74, in "Molecular Thermodynamics of Complex Systems, Series: Structure and Bonding", Vol. 131, Lu, Xiaohua and Hu, Ying (Eds.), Springer, 2009. 

R4. J. Wu and Z. Li, “Density functional theory for complex fluids”, Annual Review of Physical Chemistry, 58:85-112, 2007.

R3. J. Wu, ''Density functional theory for chemical engineering: from capillarity to soft materials,'' AIChE Journal, 52, 3, 1169-1193, 2006.

R2. J. Wu and D. Morikis, ''Molecular thermodynamics for charged biomacromolecules,'' Fluid Phase Equilibria, 241, 317-333, 2006.

R1. J. Wu and Z. B. Hu, ''Microgel dispersions: Colloidal forces and phase behavior,"Encyclopedia of Nanoscience and Nanotechnology", Marcel Dekker, Inc, J. Schwarz, C. Contescu, K. Putyera (eds.), 1967 - 1976, 2004.