Dissipative Particle Dynamics at Isoenergetic Conditions Using Shardlow-Like Splitting Algorithms

Abstract

A numerical integration scheme based upon the Shardlow-splitting algorithm (SSA) is presented for the Dissipative Particle Dynamics method at constant energy (DPD-E). The application of the SSA is particularly critical for the DPD-E variant because it allows more temporally practical simulations to be carried out. The DPD-E variant using the SSA is verified using both a standard DPD fluid model and a coarse-grain solid model. For both models, the DPD-E variant is further verified by instantaneously heating a slab of particles in the simulation cell and subsequently monitoring the evolution of the corresponding thermodynamic variables as the system approaches an equilibrated state while maintaining constant-energy conditions. The Fokker-Planck equation and derivation of the fluctuation-dissipation theorem are included.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2013
Accession Number
ADA589066

Entities

People

  • John K. Brennan
  • Martin Lísal

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Application Software
  • Differential Equations
  • Diffusion Coefficient
  • Dynamics
  • Energy
  • Equations
  • Equations Of Motion
  • Fokker Planck Equations
  • Heat Transfer
  • Military Research
  • Molecular Dynamics
  • Numerical Integration
  • Personal Information Managers
  • Probability Distributions
  • Simulations
  • Thermal Conductivity

Readers

  • Calculus or Mathematical Analysis
  • Computational Fluid Dynamics (CFD)