Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

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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 languageEnglish (US)
Article number111938
JournalJournal of Computational Physics
StatePublished - 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.


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


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