Reviews in Computational Chemistry, Volume 31 [Hardcover]

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry.  Topics in Volume 31 include:

Lattice-Boltzmann Modeling of Multicomponent Systems:  An Introduction
Modeling Mechanochemistry from First Principles
Mapping Energy Transport Networks in Proteins
The Role of Computations in Catalysis
The Construction of Ab Initio Based Potential Energy Surfaces
Uncertainty Quantification for Molecular Dynamics

List of Contributors ix

Preface xi

Contributors to Previous Volumes xv

1 Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction 1
Ulf D. Schiller and Olga Kuksenok

Introduction 1

The Lattice Boltzmann Equation: A Modern Introduction 4

A Brief History of the LBM 5

The Lattice Boltzmann Equation 7

The Fluctuating Lattice Boltzmann Equation 23

Boundary Conditions 25

Fluid–Particle Coupling 30

LBM for Multiphase Fluids 37

Governing Continuum Equations 37

Lattice Boltzmann Algorithm for Binary Fluid: Free-Energy Approach 42

Minimizing Spurious Velocities 47

Conclusions 50

References 51

2 Mapping Energy Transport Networks in Proteins 63
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