Classical dynamics of nonequilibrium processes in fluids

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Classical Trajectory Simulations Final Conditions Mixed... 

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Control of Microworld Chemical and Physical Processes Mixed Quantum-Classical Methods Multiphoton Excitation Non-adiabatic Derivative Couplings Photochemistry Rates of Chemical Reactions Reactive Scattering of Polyatomic Molecules Spectroscopy Computational Methods State to State Reactive Scattering Statistical Adiabatic Channel Models Time-dependent Multiconfigurational Hartree Method Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Valence Bond Curve Crossing Models Vibrational Energy Level Calculations Vibronic Dynamics in Polyatomic Molecules Wave Packets. 

The simulation of condensed phase systems by statistical mechanical methods has become a major research area in recent years. Of course, much of this work has been directed toward biologically relevant systems. The contributions in this section of ECC tend toward theory as much as computation and include the articles by Rob Coal son Poisson-Boltzmann Type Equations Numerical Methods), Peter Cummings Classical Dynamics of Nonequilibrium Processes in Fluids), a second article by Cummings Supercritical Water and Aqueous Solutions Molecular Simulation), Brian Laird Interfaces Liquid-Solid), Chi Mak Condensed-... 

As one would expect, developments in the theory of such phenomena have employed chemical models chosen more for analytical simplicity than for any connection to actual chemical reactions. Due to the mechanistic complexity of even the simplest laboratory systems of interest in this study, moreover, application of even approximate methods to more realistic situations is a formidable task. At the same time a detailed microscopic approach to any of the simple chemical models, in terms of nonequilibrium statistical mechanics, for example, is also not feasible. As is well known, the method of molecular dynamics discussed in detail already had its origin in a similar situation in the study of classical fluids. Quite recently, the basic MD computer model has been modified to include inelastic or reactive scattering as well as the elastic processes of interest at equilibrium phase transitions (18), and several applications of this "reactive" molecular dynamicriRMD) method to simple chemical models involving chemical instabilities have been reported (L8j , 22J. A variation of the RMD method will be discussed here in an application to a first-order chemical phase transition with many features analogous to those of the vapor-liquid transition treated earlier. 

---