This book offers extensive knowledge and practical guidance for readers working on non-equilibrium phenomena. The book can also serve as supplementary reference for a course of non-equilibrium statistical mechanics.
The first two chapters of this book are an update and outgrowth of the monograph Nonequilibrium Phenomena in Polyatomic Gases published by OUP in 1990, and a response to considerable improvements in the experimental determination of the transport properties of dilute gases that have taken place during the past 30 years. The experimental determination has improved sufficiently that it has become necessary to carry out calculations at the level of the second Chapman-Cowling approximation in order to give computed results that lie within the current experimental uncertainties now being reported.
Chapter 3 is devoted to realistic interatomic potential energy functions, and begins with a discussion of the need for more accurate representations of these functions. Direct inversion of both microscopic data (spectroscopic transition frequencies and atomic beam scattering) and bulk property data (pressure and acoustic second virial coefficients, transport properties) are discussed in detail. The quantum chemical ab initio determination of binary atomic interaction energies and their analytical representation are discussed, followed by a detailed considerations of the interaction energies between pairs of noble gas atoms. Chapter 4 is concerned with connections between theory and experiment, including a detailed discussion of pure noble gases and their binary mixtures. Chapter 5 focuses on how to obtain the spectroscopic and thermophysical properties of a specific molecular system theoretically step by step, and provides a reference for the specific theoretical calculation work.
1. THE MONATOMIC BOLTZMANN EQUATION1.1. The Boltzmann equation for dilute monatomic gases1.2. Equations of change and collisional invariants1.3. Entropy production1.4. The equilibrium state1.5. Linearization of the Boltzmann equation1.6. The Boltzmann equations for mixtures2. SOLUTIONS OF THE BOLTZMANN EQUATION2.1. Chapman-Enskog solution for pure monatomic gases2.2. Chapman-Enskog solution for binary mixtures2.3. Matrix approximations for the inverse collision operator2.4. The transport coefficients2.5. Effective cross sections2.6. Dynamical models for binary atomic interactions2.7. The moment method2.8. Kinetic models3. REALISTIC INTERATOMIC POTENTIAL ENERGY FUNCTIONS3.1. The need for realistic potential energy functions3.2. The Mie/Lennard-Jones potential energy functions3.3. Hartree-Fock plus damped dispersion semi-empirical models3.4. Exchange-coulomb semi-empirical models3.5. Modern empirical multiproperty-fit potential energy functions3.6. Direct inversions of experimental data3.7. Ab initio calculation of potential energy functions3.8. Interactions between pairs of ground-term noble gas atoms3.9. Interactions involving open-shell atoms4. COMPARISON BETWEEN THEORY AND EXPERIMENT4.1. Comparison between theory and experiment4.2. Correlation concept4.3. Binary mixtures of noble gases5. FROM AB INITIO CALCULATIONS TO SPECTROSCOPIC AND THERMOPHYSICAL PROPERTIES5.1. Ab initio calculations5.2. Fitting of analytic potential energy functions5.3. Spectroscopic properties5.4. Thermophysical propertiesAppendix A. MATHEMATICAL APPENDICESA.1. Maxwellian averagesA.2. Special functionsA.3. Vectors and tensorsA.4. Spherical harmonics and spherical tensorsReferencesIndex
Hui Li obtained his PhD from the Nanjing University, China in 2005. He was a postdoctoral fellow, research associate, and senior research associate from 2005-2010 at the University of Waterloo, Canada. In 2010, he joined the faculty at the Jilin University, China. He is now a Tang Au-Chin Scholar at the College of Chemistry, Jilin University and an adjunct professor of the University of Waterloo. He was awarded the Tang Au-Chin Young Investigator Award in Theoretical Chemistry (Chinese Chemical Society). His research interests lie in potential energy surfaces, ro-vibrational spectroscopy and dynamics of small molecules, clusters and solutions.
Frederick R. W. McCourt achieved his PhD from the University of British Columbia, Canada. He was a postdoctoral fellow at the University of Leiden, The Netherlands. He was an assistant, associate, and full professor of Chemistry at the University of Waterloo, Canada, and is now a Distinguished Professor Emeritus of Chemistry. He was awarded an Alfred P. Sloan Fellowship in 1973. His research interests include the transport properties, interaction potential energy functions, and potential energy surfaces of gases. He has more than 150 book and journal publications in this field.
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