A thermostat‐consistent fully coupled molecular dynamics–generalized fluctuating hydrodynamics model for non‐equilibrium flows
A thermostat‐consistent fully coupled molecular dynamics–generalized fluctuating hydrodynamics model for non‐equilibrium flows
The thermostat-consistent fully coupled molecular dynamics–generalized fluctuating hydrodynamics method is developed for non-equilibrium water flow simulations. The model allows for strong coupling between the atomistic and the continuum hydrodynamics representations of water and shows an improved stability in comparison with the previous formulations of similar multiscale methods. Numerical results are demonstrated for a periodic nano-scale Poiseuille flow problem with SPC/E water. The computed time-averaged velocity profiles are compared with the analytical solution, and the thermal velocity fluctuations are well reproduced in comparison with the equilibrium molecular dynamics simulation. Several options to account for the long-range electrostatics interactions available in GROMACS are incorporated in the model and compared. It is demonstrated that the suggested non-equilibrium multiscale model is a factor of 4 to 18 faster in comparison with the standard all-atom equilibrium molecular dynamics model for the same computational domain size.
hybrid molecular dynamics-continuum hydrodynamics methods, linearization, molecular dynamics, multiscale modeling, non-equilibrium
2100360
Liu, Xinjian
924d9e2e-0144-4908-8f17-3e03b437842b
Korotkin, Ivan
1ca96363-075e-41d9-a0c1-153c8c0cc31a
Rao, Zhonghao
5d767893-9275-4ace-a798-6837628650ed
Karabasov, Sergey
8c5764f1-8325-47c0-8db7-4565ac15685d
25 November 2021
Liu, Xinjian
924d9e2e-0144-4908-8f17-3e03b437842b
Korotkin, Ivan
1ca96363-075e-41d9-a0c1-153c8c0cc31a
Rao, Zhonghao
5d767893-9275-4ace-a798-6837628650ed
Karabasov, Sergey
8c5764f1-8325-47c0-8db7-4565ac15685d
Liu, Xinjian, Korotkin, Ivan, Rao, Zhonghao and Karabasov, Sergey
(2021)
A thermostat‐consistent fully coupled molecular dynamics–generalized fluctuating hydrodynamics model for non‐equilibrium flows.
Advanced Theory and Simulations, 5 (2), .
(doi:10.1002/adts.202100360).
Abstract
The thermostat-consistent fully coupled molecular dynamics–generalized fluctuating hydrodynamics method is developed for non-equilibrium water flow simulations. The model allows for strong coupling between the atomistic and the continuum hydrodynamics representations of water and shows an improved stability in comparison with the previous formulations of similar multiscale methods. Numerical results are demonstrated for a periodic nano-scale Poiseuille flow problem with SPC/E water. The computed time-averaged velocity profiles are compared with the analytical solution, and the thermal velocity fluctuations are well reproduced in comparison with the equilibrium molecular dynamics simulation. Several options to account for the long-range electrostatics interactions available in GROMACS are incorporated in the model and compared. It is demonstrated that the suggested non-equilibrium multiscale model is a factor of 4 to 18 faster in comparison with the standard all-atom equilibrium molecular dynamics model for the same computational domain size.
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Advcd Theory and Sims - 2021 - Liu - A Thermostat‐Consistent Fully Coupled Molecular Dynamics Generalized Fluctuating
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Accepted/In Press date: 1 February 2020
e-pub ahead of print date: 25 November 2020
Published date: 25 November 2021
Additional Information:
Funding Information:
The work of X.L. was supported by the China Scholarship Council (CSC) and Postgraduate Research & Practice Innovation Program of Jiangsu Province, Grant No. KYCX21_2174. I.K. and S.K. gratefully acknowledge the funding under the European Commission Marie Skłodowska‐Curie Individual Fellowship Grant No. H2020‐MSCA‐IF‐2015‐700276 (HIPPOGRIFFE). The work was also supported by European Commission in the framework of the RISE program, Grant No. H2020‐MSCA‐RISE‐2018‐824022‐ATM2BT and the National Natural Science Foundation of China, Grant No. 51776218.
Publisher Copyright:
© 2021 Wiley-VCH GmbH.
Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
Keywords:
hybrid molecular dynamics-continuum hydrodynamics methods, linearization, molecular dynamics, multiscale modeling, non-equilibrium
Identifiers
Local EPrints ID: 453003
URI: http://eprints.soton.ac.uk/id/eprint/453003
ISSN: 2513-0390
PURE UUID: 3842fb93-9b5e-4b69-8dde-fb548424288d
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Date deposited: 07 Jan 2022 12:21
Last modified: 17 Mar 2024 07:02
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Contributors
Author:
Xinjian Liu
Author:
Zhonghao Rao
Author:
Sergey Karabasov
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