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Research Papers

A Multiscale Formulation for Reducing Computation Time in Atomistic Simulations

[+] Author and Article Information
Ashley Guy

The Robotics, Biomechanics, and
Dynamic Systems Laboratory,
Department of Mechanical and
Aerospace Engineering,
University of Texas at Arlington,
Arlington, TX 76019
e-mail: ashley.guy@uta.edu

Alan Bowling

Mem. ASME
The Robotics, Biomechanics, and
Dynamic Systems Laboratory,
Department of Mechanical and
Aerospace Engineering,
University of Texas at Arlington,
Arlington, TX 76019
e-mail: bowling@uta.edu

Contributed by the Design Engineering Division of ASME for publication in the JOURNAL OF COMPUTATIONAL AND NONLINEAR DYNAMICS. Manuscript received September 20, 2017; final manuscript received February 27, 2018; published online March 23, 2018. Assoc. Editor: Zdravko Terze.

J. Comput. Nonlinear Dynam 13(5), 051002 (Mar 23, 2018) (9 pages) Paper No: CND-17-1426; doi: 10.1115/1.4039489 History: Received September 20, 2017; Revised February 27, 2018

Molecular dynamics simulations require significant computational resources to generate modest time evolutions. Large active forces lead to large accelerations, requiring subfemtosecond integration time steps to capture the resultant high-frequency vibrations. It is often necessary to combine these fast dynamics with larger scale phenomena, creating a multiscale problem. A multiscale method has been previously shown to greatly reduce the time required to simulate systems in the continuum regime. A new multiscale formulation is proposed to extend the continuum formulation to the atomistic scale. A canonical ensemble model is defined using a modified Nóse–Hoover thermostat to maintain the constant temperature constraint. Results show a significant reduction in computation time mediated by larger allowable integration time steps.

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Figures

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Fig. 1

Initial positions. Smaller bodies are sodium and potassium cations. Larger bodies are nitrate anions. The large central body is the silicon dioxide cluster.

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Fig. 3

Temperature response for the three simulations

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Fig. 4

System energy using the original thermostat

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Fig. 5

System energy using the unscaled modified thermostat

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Fig. 6

System energy using the scaled modified thermostat

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Fig. 7

Phase plots for all three simulated systems

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Fig. 8

Phase plot for the unscaled modified thermostat

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