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Statistical coarse-graining of molecular dynamics into peridynamics

Lehoucq, Richard B.; Silling, Stewart A.

This paper describes an elegant statistical coarse-graining of molecular dynamics at finite temperature into peridynamics, a continuum theory. Peridynamics is an efficient alternative to molecular dynamics enabling dynamics at larger length and time scales. In direct analogy with molecular dynamics, peridynamics uses a nonlocal model of force and does not employ stress/strain relationships germane to classical continuum mechanics. In contrast with classical continuum mechanics, the peridynamic representation of a system of linear springs and masses is shown to have the same dispersion relation as the original spring-mass system.

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TYPE SAND Report YEAR 2007
DOIOSTI

Substructured multibody molecular dynamics

Crozier, Paul C.; Grest, Gary S.; Ismail, Ahmed I.; Lehoucq, Richard B.; Plimpton, Steven J.; Stevens, Mark J.

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

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TYPE SAND Report YEAR 2006
DOIOSTI
Results 126–150 of 163
Results 126–150 of 163