Nonequilibrium Molecular Dynamics: Theory, Algorithms and Applications

Description

Written by two specialists with over twenty-five years of experience in the field, this valuable text presents a wide range of topics within the growing field of nonequilibrium molecular dynamics (NEMD). It introduces theories which are fundamental to the field - namely, nonequilibrium statistical mechanics and nonequilibrium thermodynamics - and provides state-of-the-art algorithms and advice for designing reliable NEMD code, as well as examining applications for both atomic and molecular fluids. It discusses homogenous and inhomogenous flows and pays considerable attention to highly confined fluids, such as nanofluidics. In addition to statistical mechanics and thermodynamics, the book covers the themes of temperature and thermodynamic fluxes and their computation, the theory and algorithms for homogenous shear and elongational flows, response theory and its applications, heat and mass transport algorithms, applications in molecular rheology, highly confined fluids (nanofluidics), the phenomenon of slip and how to compute it from basic microscopic principles, and generalized hydrodynamics. Contents Preface 1 Introduction 2 Nonequilibrium Thermodynamics and Continuum Mechanics 2.1 Thermodynamics 2.2 Continuum Mechanics 2.3 Nonequilibrium Thermodynamics 2.4 Multicomponent Fluids and Coupled Transport Processes 2.5 Spin Angular Momentum 3 Statistical Mechanical Foundations 3.1 Fundamentals of Classical Mechanics 3.2 The Liouville Equation 3.3 Time Evolution 3.4 Response Theory 3.5 Green–Kubo Methods for Linear Transport 3.6 Fluctuation Theorems 4 Temperature and Thermodynamic Fluxes 4.1 Temperature 4.2 Pressure Tensor and Heat Flux Vector 4.3 Method of Planes Techniques for Inhomogeneous Fluids 4.4 Volume Averaged Form of the Local Pressure Tensor 4.5 Inclusion of Electrostatic Forces 5 Homogeneous Flows for Atomic Fluids: Theory 5.1 The SLLOD Equations of Motion 5.2 Dynamical Maps and the Relationship to Periodic Boundary Conditions 5.3 Thermostats 5.4 Further Considerations of the SLLOD Equations of Motion 6 Homogeneous Flows for Atomic Fluids: Applications 6.1 Time-independent Flow 6.2 General Homogeneous Flows 6.3 Mixed Shear and Planar Elongational Flows 6.4 Thermodynamic, Rheological and Structural Results for Simple Fluids under Shear and Extensional Flows 6.5 TTCF Algorithms for Shear and Elongational Flows 7 Homogeneous Heat and Mass Transport 7.1 Single Component Heat Transport 7.2 Diffusion 7.3 Multicomponent Heat Transport 7.4 Evaluation of Thermodynamic Quantities 7.5 Heat Transport for Molecular Fluids 8 Homogeneous Flows for Molecular Fluids 8.1 Explicit and Coarse-grained Molecular Models 8.2 Molecular Representation of the Pressure Tensor 8.3 Molecular SLLOD 8.4 Momentum and Internal Energy Balance in the Presence of a Homogeneous Thermostat 8.5 Molecular Thermostats 8.6 Molecular SLLOD Algorithms for Shear Flow 8.7 Molecular SLLOD Algorithms for Elongational Flow 8.8 Results for Molecular Fluids 9 Inhomogeneous Flows for Atomic Fluids 9.1 Sinusoidal Transverse Field (STF) Method 9.2 Poiseuille Flow 9.3 Couette Flow 10 Confined Molecular Fluids 10.1 Molecular Fluids 10.2 Spin Coupling, Flow Reduction and Manipulation on the Nanoscale 10.3 Binary Mixtures 11 Generalised Hydrodynamics and Slip 11.1 Generalised Hydrodynamics 11.2 Predicting Slip Bibliography Index