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Constraints in Molecular Dynamics, Nonequilibrium Processes in Fluids via Computer Simulations

  • Siegfried Hess

Abstract

The basic features of computer simulations for fluids are presented based on the molecular dynamics approach. Technical details, in particular the interaction potentials and the scaling of physical variables, the application of constraints to the dynamics, e.g., in order to simulate a thermostat, and the choice of integrators for the numerical solution of the equations of motion are discussed. Some examples which can be used as numerical exercises are outlined. The method of nonequilibrium molecular dynamics (NEMD) is introduced. Simulations of relaxation phenomena are mentioned briefly. The main emphasis is on simulations of a plane Couette flow as an example of a stationary transport process. Procedures to extract rheological properties, such as the (non-Newtonian) viscosity, normal pressure differences, and information on shear-flow-induced structural changes, are given, firstly for fluids composed of spherical particles. This comprises simple liquids and dense colloidal dispersions, in which the states far away from equilibrium studied in NEMD are accessible in experiments. Secondly, simulations for complex fluids, in particular polymeric melts, nematic and smectic liquid crystals, as well as ferrofluids and magnetorheological fluids are discussed.

Keywords

Shear Rate Nematic Liquid Crystal Pressure Tensor Static Structure Factor Magnetorheological Fluid 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Siegfried Hess
    • 1
  1. 1.Institut für Theoretische PhysikTechnische Universität BerlinBerlinGermany

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