Dissipative Particle Dynamics at Isothermal Conditions Using Shardlow-Like Splitting Algorithms
Final rept. Apr 2012-Jan 2013
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE
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A numerical integration scheme based upon the Shardlow-splitting algorithm SSA is presented for the constant-temperature dissipative particle dynamics method. The SSA is formulated for both a velocity-Verlet scheme and an implicit scheme, where the velocity-Verlet scheme consistently performed better. The original SSA formulated for systems of equal-mass particles has been extended to systems of unequal-mass particles. For completeness, the Fokker-Planck equation and derivation of the fluctuation-dissipation theorem are included.
- Numerical Mathematics