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:
Indian Inst Sci, Inst Math Initiat, Bengaluru 560012, India
Indian Inst Sci, Computat & Data Sci, Bengaluru 560012, IndiaIndian Inst Sci, Inst Math Initiat, Bengaluru 560012, India
机构:
Inst Mediterraneo Estudios Avanzados, CSIC UIB, E-07071 Palma de Mallorca, SpainInst Mediterraneo Estudios Avanzados, CSIC UIB, E-07071 Palma de Mallorca, Spain
Sintes, T
Baumgärtner, A
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机构:Inst Mediterraneo Estudios Avanzados, CSIC UIB, E-07071 Palma de Mallorca, Spain
Baumgärtner, A
Levine, YK
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机构:Inst Mediterraneo Estudios Avanzados, CSIC UIB, E-07071 Palma de Mallorca, Spain
机构:
Boston Univ, Dept Chem, Boston, MA 02215 USAInst Mol Sci, Okazaki, Aichi 4448585, Japan
Fujisaki, Hiroshi
Miyadera, Takayuki
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Tokyo Univ Sci, Dept Informat Sci, Noda, Chiba 2788510, JapanInst Mol Sci, Okazaki, Aichi 4448585, Japan
Miyadera, Takayuki
GEOMETRIC STRUCTURES OF PHASE SPACE IN MULTIDIMENSIONAL CHAOS: APPLICATIONS TO CHEMICAL REACTION DYNAMICS IN COMPLEX SYSTEMS, PT A,
2005,
130
: 435
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458