An Introduction to Molecular Dynamics, with Applications to the Glass Transition

Hansen, Jean-Pierre

doi:10.1007/978-94-011-3546-7_1

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2006

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Cited by 2 publications

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“…Choosing t m of the 1-2% larger than generally leads to satisfactory energy conservation [22]. In our numerical investigation, the ratio between the time steps of the coarse-scale equation of motion and the molecular dynamics simulation is r = t c / t m = 3.…”

Section: Verificationmentioning

confidence: 92%

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A mathematical homogenization perspective of virial stress

Chen

Fish

2006

Int. J. Numer. Meth. Engng

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SUMMARYA continuum stress measure is derived from molecular dynamics equations using a generalized mathematical homogenization (GMH) theory. GMH consists of solving a coupled fine-scale (atomistic unit cell) problem and a coarse-scale (continuum) problem. The fine-scale problem derived can be interpreted as a molecular statics (at 0 K) problem, where the coarse-scale problem derived is a constitutive law-free continuum equation, which calculates the Cauchy stress directly from atomistics. The continuum stress derived is compared to various versions of the virial stress formula.

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Section: Verificationmentioning

confidence: 92%

“…The choice of the time step t m for the molecular dynamics simulation is dictated by the natural fine-scale time scale [22] …”

Section: Verificationmentioning

confidence: 99%