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Type: Journal article
Title: Couple microscale periodic patches to simulate macroscale emergent dynamics
Author: ALOTAIBI, H.
Citation: The ANZIAM Journal, 2018; 59(3):313-334
Publisher: Cambridge University Press
Issue Date: 2018
ISSN: 1446-1811
Statement of
Hammad Alotaibi, Barry Cox and A.J. Roberts
Abstract: Macroscale “continuum” level predictions are made by a new way to construct computationally efficient “wrappers” around fine-scale, microscopic, detailed descriptions of dynamical systems, such as molecular dynamics. It is often significantly easier to code a microscale simulator with periodicity: so the challenge addressed here is to develop a scheme that uses only a given periodic microscale simulator; specifically, one for atomistic dynamics. Numerical simulations show that applying a suitable proportional controller within “action regions” of a patch of atomistic simulation effectively predicts the macroscale transport of heat. Theoretical analysis establishes that such an approach will generally be effective and efficient, and also determines good values for the strength of the proportional controller. This work has the potential to empower systematic analysis and understanding at a macroscopic system level when only a given microscale simulator is available.
Keywords: Macroscale dynamics; emergence; periodic microscale; patch scheme; equation-free analysis
Rights: © Australian Mathematical Society 2018
RMID: 0030083286
DOI: 10.1017/S1446181117000396
Grant ID:
Appears in Collections:Mathematical Sciences publications

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