In this paper, I determine the minimum amount of information that continuum mechanics needs to obtain from Newtonian molecular dynamics, in order to avail itself of stress-strain responses uniformly valid for a vast range of macroscopic regimes, being quantitatively determined by microscopic physical properties. Described from the opposite, bottom-up point of view, the procedure I put forward uses the basic kinematic and dynamical machinery of continuum mechanics to upscale molecular dynamics to the macroscopic level in a practicable and efficient way.
机构:
US Army, Weap & Mat Res Directorate, Res Lab, Aberdeen Proving Ground, MD 21005 USAUS Army, Weap & Mat Res Directorate, Res Lab, Aberdeen Proving Ground, MD 21005 USA
Izvekov, Sergei
Rice, Betsy M.
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机构:
US Army, Weap & Mat Res Directorate, Res Lab, Aberdeen Proving Ground, MD 21005 USAUS Army, Weap & Mat Res Directorate, Res Lab, Aberdeen Proving Ground, MD 21005 USA