Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

Gunjan Pahlani; Thomas E. Schwartzentruber; Richard D James

doi:10.1016/j.jcp.2023.111938

Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

Gunjan Pahlani, Thomas E. Schwartzentruber, Richard D James

Aerospace Engineering and Mechanics

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

3 Scopus citations

Abstract

The method of Objective Molecular Dynamics (OMD) provides exact solutions of the equations of molecular dynamics for atoms filling all of space in non equilibrium situations. The method can be used to simulate families of incompressible, compressible and unsteady flows, also with time-dependent vorticity. In this paper we develop OMD as an efficient computational tool and introduce some of its applications. We apply the method to the evolution of compressible heat-conducting monoatomic gas under general incompressible flow, and to flow in a nanochannel having realistic atomistic solid boundaries. The macroscopic flows of OMD are exact solutions of the Navier-Stokes equation with Newtonian and Fourier models, and we make comparisons with these solutions. We also report the simulation of homoenergetic dilatational flow exhibiting condensation using OMD techniques.

Original language	English (US)
Article number	111938
Journal	Journal of Computational Physics
Volume	478
DOIs	https://doi.org/10.1016/j.jcp.2023.111938
State	Published - Apr 1 2023

Bibliographical note

Funding Information:
G. Pahlani and R.D. James acknowledge funding from the Multidisciplinary University Research Initiative (MURI) under Grant No. FA9550-18-1-0095 and a Vannevar Bush Faculty Fellowship (Grant No. N00014-19-1-2623 ). T.E. Schwartzentruber acknowledges funding from NASA under Grant 80NSSC20K1061 .

Publisher Copyright:
© 2023 Elsevier Inc.

Keywords

Far-from-equilibrium flows
Gas dynamics
Nano-channel flow
Non-equilibrium molecular dynamics
Objective molecular dynamics
Phase transformation
Slip-flow

Publisher link

10.1016/j.jcp.2023.111938

Find It

Find It at U of M Libraries

Cite this

@article{271aa7f869b64c72932c5ba749d45a15,

title = "Objective molecular dynamics for atomistic simulation of macroscopic fluid motion",

abstract = "The method of Objective Molecular Dynamics (OMD) provides exact solutions of the equations of molecular dynamics for atoms filling all of space in non equilibrium situations. The method can be used to simulate families of incompressible, compressible and unsteady flows, also with time-dependent vorticity. In this paper we develop OMD as an efficient computational tool and introduce some of its applications. We apply the method to the evolution of compressible heat-conducting monoatomic gas under general incompressible flow, and to flow in a nanochannel having realistic atomistic solid boundaries. The macroscopic flows of OMD are exact solutions of the Navier-Stokes equation with Newtonian and Fourier models, and we make comparisons with these solutions. We also report the simulation of homoenergetic dilatational flow exhibiting condensation using OMD techniques.",

keywords = "Far-from-equilibrium flows, Gas dynamics, Nano-channel flow, Non-equilibrium molecular dynamics, Objective molecular dynamics, Phase transformation, Slip-flow",

author = "Gunjan Pahlani and Schwartzentruber, {Thomas E.} and James, {Richard D}",

note = "Funding Information: G. Pahlani and R.D. James acknowledge funding from the Multidisciplinary University Research Initiative (MURI) under Grant No. FA9550-18-1-0095 and a Vannevar Bush Faculty Fellowship (Grant No. N00014-19-1-2623 ). T.E. Schwartzentruber acknowledges funding from NASA under Grant 80NSSC20K1061 . Publisher Copyright: {\textcopyright} 2023 Elsevier Inc.",

year = "2023",

month = apr,

day = "1",

doi = "10.1016/j.jcp.2023.111938",

language = "English (US)",

volume = "478",

journal = "Journal of Computational Physics",

issn = "0021-9991",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

AU - Pahlani, Gunjan

AU - Schwartzentruber, Thomas E.

AU - James, Richard D

N1 - Funding Information: G. Pahlani and R.D. James acknowledge funding from the Multidisciplinary University Research Initiative (MURI) under Grant No. FA9550-18-1-0095 and a Vannevar Bush Faculty Fellowship (Grant No. N00014-19-1-2623 ). T.E. Schwartzentruber acknowledges funding from NASA under Grant 80NSSC20K1061 . Publisher Copyright: © 2023 Elsevier Inc.

PY - 2023/4/1

Y1 - 2023/4/1

N2 - The method of Objective Molecular Dynamics (OMD) provides exact solutions of the equations of molecular dynamics for atoms filling all of space in non equilibrium situations. The method can be used to simulate families of incompressible, compressible and unsteady flows, also with time-dependent vorticity. In this paper we develop OMD as an efficient computational tool and introduce some of its applications. We apply the method to the evolution of compressible heat-conducting monoatomic gas under general incompressible flow, and to flow in a nanochannel having realistic atomistic solid boundaries. The macroscopic flows of OMD are exact solutions of the Navier-Stokes equation with Newtonian and Fourier models, and we make comparisons with these solutions. We also report the simulation of homoenergetic dilatational flow exhibiting condensation using OMD techniques.

AB - The method of Objective Molecular Dynamics (OMD) provides exact solutions of the equations of molecular dynamics for atoms filling all of space in non equilibrium situations. The method can be used to simulate families of incompressible, compressible and unsteady flows, also with time-dependent vorticity. In this paper we develop OMD as an efficient computational tool and introduce some of its applications. We apply the method to the evolution of compressible heat-conducting monoatomic gas under general incompressible flow, and to flow in a nanochannel having realistic atomistic solid boundaries. The macroscopic flows of OMD are exact solutions of the Navier-Stokes equation with Newtonian and Fourier models, and we make comparisons with these solutions. We also report the simulation of homoenergetic dilatational flow exhibiting condensation using OMD techniques.

KW - Far-from-equilibrium flows

KW - Gas dynamics

KW - Nano-channel flow

KW - Non-equilibrium molecular dynamics

KW - Objective molecular dynamics

KW - Phase transformation

KW - Slip-flow

UR - http://www.scopus.com/inward/record.url?scp=85147191940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85147191940&partnerID=8YFLogxK

U2 - 10.1016/j.jcp.2023.111938

DO - 10.1016/j.jcp.2023.111938

M3 - Article

AN - SCOPUS:85147191940

SN - 0021-9991

VL - 478

JO - Journal of Computational Physics

JF - Journal of Computational Physics

M1 - 111938

ER -

Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

Abstract

Bibliographical note

Keywords

Publisher link

Find It

Other files and links

Fingerprint

Cite this