Parallel Molecular Dynamic Code for Large Simulations using Truncated Octahedron Periodics
نویسنده
چکیده
The complete evaporation of three dimensional submicron droplets under both subcrit ical and supercritical conditions has been modeled using parallel molecular dynamics In this initial study the two phase simulations consist entirely of argon atoms The inter atomic forces are based on a Lennard Jones potential and the resultant atomic displacements are determined using a modi ed velocity Verlet algorithm Large system modeling is enabled by parallel coding as well as the use of linked cell lists in combina tion with Verlet neighbor lists A particle decomposition technique successfully provides nearly perfect load balancing A non cubic periodic boundary speci cally a truncated octahedron is used to minimize periodicity e ects
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