Microscopic Simulations of Complex Flows

ISBN-13: 9781468413410 / Angielski / Miękka / 2012 / 374 str.

Michel Mareschal

Opis

This volume contains the proceedings of a workshop which was held in Brussels during the month of August 1989. A strong motivation for organizing this workshop was to bring together people who have been involved in the microscopic simulation of phenomena occuring on "large" space and time scales. Indeed, results obtained in the last years by different groups tend to support the idea that macroscopic behavior already appears in systems small enough so as to be modelled by a collection of interacting particles on a (super) computer. Such an approach is certainly desirable to study situations where no satisfactory phenomenological theory is known to hold, or where solutions of the equations are too hard to obtain numerically. It is also interesting from a more fundamental point of view, namely the investigation of the limits of validity of the macroscopic description itself. The main technique used in bridging the gap between the macro and micro worlds has been the molecular dynamics simulations, that is the numerical solution of the equations of motion of the model particles which constitute the system under study, a gas, a liquid or even a solid. However, this technique is by no means the only one.

Spis treści

Flows (I): Methodology.- The Direct Simulation Monte Carlo Method: Current Status and Perspectives.- The Nonexistence of Nonlinear Laws for Simple Fluids by Nonequilibrium Molecular Dynamics.- Lattice Gas Automata: A New Approach to the Simulation of Complex Flows.- Lattice Gas Automata: Comparison of Simulation and Theory.- Vectorized Molecular D3niamics for Systems with Short Range Interactions.- CFD with the Lattice Boltzmann Equation.- Flows (II): Illustrations.- Simulations and Symmetry of Simple and Complex Flows.- Molecular Dynamics of Fluid Flow at Solid Surfaces.- Hydrodynamic Interactions and Transport Coefficients in a Suspension of Spherical Particles.- Microscopic Simulations of Instabilities.- Shock Waves, Fragmentation, and Hypervelocity Impacts by Molecular Dynamics.- Hydrodynamic Fluctuations and the Direct Simulation Monte Carlo Method.- A Simple Model of Hydrodynamic Instability.- Applications (I): Nonequilibrhjm Systems.- Irreversible Processes from Reversible Mechanics.- The Approach to Equilibrium and Molecular Dynamics.- Computer Simulation of Collapsing Systems.- Lyapounov Spectra in Hamiltonian Dynamics.- Applications (II): Transport and Mode Coupling Theories.- Time Correlation Functions and Hydrodynamic Modes for Lattice Gas Cellular Automata.- Shear-Induced Ordering Revisited.- A Test of Mode-Coupling Theory.- On the Coupling between the Intrinsic Angular Momentum of Molecules and the Fluid Vorticity.- Applications (III): Solids.- Amorphization Induced by Chemical Disorder in Crystalline NiZrg: A Molecular Dynamics Study Based on a N-Body Potential.- High Temperature Core Structure and Pipe Diffusion in an Edge Dislocation of Copper: A Molecular Dynamics Study.- Simulation of Mechanical Deformation via Nonequilibrium Molecular Dynamics.- Lattice Instability and Cold Fusion in Deuterated Metals.- Applications (IV): Chemistry.- Non-Equilibrium Chemical Reactions: the Molecular Dynamics Approach.- Microscopic Simulations of Exothermic Chemical Systems.- Participants.