The Multiscale Hybrid Method with a Localized Constraint. II. Hybrid Equations of Motion Based on Variational Principles

M. Bakumenko; V. Bardik; V. Farafonov; D. Nerukh

doi:10.15407/ujpe69.4.269

The Multiscale Hybrid Method with a Localized Constraint. II. Hybrid Equations of Motion Based on Variational Principles

M. Bakumenko, V. Bardik, V. Farafonov, D. Nerukh

Research output: Contribution to journal › Article › peer-review

Abstract

A multiscale modelling framework that employs molecular dynamics and hydrodynamics principles has been developed to describe the dynamics of hybrid particles. Based on the principle of least action, the equations of motion for hybrid particles were derived and verified by using the Gauss principle of least constraints testifying to their accuracy and applicability under various system constraints. The proposed scheme has been implemented in a popular open-source molecular dynamics code GROMACS. The simulation for liquid argon under equilibrium conditions in the hydrodynamic limit (S = 1) has demonstrated that the standard deviation of the density exhibits a remarkable agreement with predictions from a pure hydrodynamics model, validating the robustness of the proposed framework.

Original language	English
Pages (from-to)	269-277
Number of pages	9
Journal	Ukrainian Journal of Physics
Volume	69
Issue number	4
DOIs	https://doi.org/10.15407/ujpe69.4.269
Publication status	Published - 30 May 2024

Funding

The authors thank the European Union’s Horizon 2020 research and innovation program under the MarieSklodowska-Curie Research and Innovation StaffExchange, MSCA-RISE-2018, Proposal number:823922, AMR-TB for financial support. V.F. and D.N. acknowledge the use of the HPC Midlands supercomputer funded by EPSRC, grant number EP/P020232/1; the access to HPC Call Spring 2021, EPSRC Tier-2 Cirrus Service; the access to the SulisTier 2 HPC platform hosted by the Scientific Computing Research Technology Platform at the Univer-sity of Warwick. Sulis is funded by EPSRC grantEP/T022108/1 and the HPC Midlands + consortium. This study was partially supported by the Simons Foundation (USA) via grant number 1030292.

Funders	Funder number
Horizon 2020 Framework Programme
Simons Foundation
Marie Sklodowska-Curie Research and Innovation Staff Exchange	823922, MSCA-RISE-2018
Si-mons Foundation	1030292
Engineering and Physical Sciences Research Council	EP/P020232/1, EP/T022108/1

Keywords

constraint
control volume function
equation of motion
Gauss principle
hydrodynamic equations
molecular dynamics
multiscale method
Principle of least action

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10.15407/ujpe69.4.269

Cite this

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The Multiscale Hybrid Method with a Localized Constraint. II. Hybrid Equations of Motion Based on Variational Principles

Abstract

Funding

Keywords

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The Multiscale Hybrid Method with a Localized Constraint. I. A Modified Control Volume Function for the Hybridized Mass and Momentum Equations

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