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

Report No. ARL-TR-6586
Authors: John K. Brennan; Martin Lísal
Date/Pages: September 2013; 38 pages
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.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2013