This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

This book provides a sound foundation for understanding abstract concepts of phase and reaction equilibria (e.g. partial molar Gibbs energy, fugacity, and activity), and shows how to apply these concepts to solve practical problems using numerous clear examples. It also presents numerical methods necessary for solving real-world problems as well the basic mathematics needed, facilitating its use as a self-study reference work. In the example problems requiring MATHCAD® for the solution, th...

The principal message of this book is that thermodynamics and statistical mechanics will benefit from replacing the unfortunate, misleading and mysterious term “entropy” with a more familiar, meaningful and appropriate term such as information, missing information or uncertainty. This replacement would facilitate the interpretation of the “driving force” of many processes in terms of informational changes and dispel the mystery that has always enshrouded entropy.It has been 140 years since...

Thermodynamics is an ever evolving subject. This book aims to introduce to advanced undergraduate students and graduate students the fundamental ideas and notions of the first and second laws of thermodynamics in a manner unavailable in the usual textbooks on the subject of thermodynamics. For example, it treats the notions of unavailable work, compensated and uncompensated heats, and dissipation, which make it possible to formulate the thermodynamic laws in more broadened forms than those...

This textbook on thermodynamics is intended primarily for honours and B. Sc students majoring in physical chemistry. However, students of physics, engineering and biochemistry will also find the book relevant to their studies.Its principal features are a much shorter presentation of the laws of thermodynamics than is customary, made possible by the definition of the thermodynamic scale of temperature using only one fixed point (the triple point of water) which immediately follows the Zerot...

Originated from studies on steam engines, thermodynamics is formulated traditi- ally for homogeneous materials. Applying to condensed matters however, laws of thermodynamics have to be evaluated with respect to the structural detail. Foll- ing after Kirkwood’s chemical thermodynamics, the author’s attempt is to discuss lattice dynamics in crystalline states in light of the traditional laws. It is noted that lattice symmetry remains as implicit in crystalline states if assumed as homo- neou...

This is the second edition of the book “Thermodynamics of Fluids under Flow,” which was published in 2000 and has now been corrected, expanded and updated. This is a companion book to our other title Extended irreversible thermodynamics (D. Jou, J. Casas-Vázquez and G. Lebon, Springer, 4th edition 2010), and of the textbook Understanding non-equilibrium thermodynamics (G. Lebon, D. Jou and J. Casas-Vázquez, Springer, 2008. The present book is more specialized than its counterpart, as it fo...

'Why are atoms so small?' asks 'naive physicist' in Erwin Schrodinger's book 'What is Life? The Physical Aspect of the Living Cell'. 'The question is wrong' answers the author, 'the actual problem is why we are built of such an enormous number of these particles'. The idea that everything is built of atoms is quite an old one. It seems that l Democritus himself borrowed it from some obscure Phoenician source . The arguments for the existence of small indivisible units of matter were quite ...

Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium with the surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattice, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way.The book begins by ...

This textbook is the result of the enhancement of several courses on non-equilibrium statistics, stochastic processes, stochastic differential equations, anomalous diffusion and disorder. The target audience includes students of physics, mathematics, biology, chemistry, and engineering at undergraduate and graduate level with a grasp of the basic elements of mathematics and physics of the fourth year of a typical undergraduate course. The little-known physical and mathematical concepts are...

This course-derived undergraduate textbook provides a concise explanation of the key concepts and calculations of chemical thermodynamics. Instead of the usual ‘classical’ introduction, this text adopts a straightforward postulatory approach that introduces thermodynamic potentials such as entropy and energy more directly and transparently.Structured around several features to assist students’ understanding, Chemical Thermodynamics :Develops applications and methods f...

This book presents a new computational methodology called Computational Mass Transfer (CMT). It offers an approach to rigorously simulating the mass, heat and momentum transfer under turbulent flow conditions with the help of two newly published models, namely the C’2—εC’ model and the Reynolds mass flux model, especially with regard to predictions of concentration, temperature and velocity distributions in chemical and related processes. The book will also allow readers to understand the ...