A novel fluid-wall heat transfer model for molecular dynamics simulations

Shalabh C. Maroo, J. N. Chung

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The 'fluid-wall thermal equilibrium model', to numerically simulate heating/cooling of fluid atoms by wall atoms, is used to compare molecular dynamics simulation results to the analytical solution of 1-D heat equation. Liquid argon atoms are placed between two platinum walls and simultaneous heating and cooling is simulated at the walls. Temperature gradient in liquid argon is evaluated and the results are found tomatchwell with the analytical solution showing the physical soundness of the proposed model. Additional simulations are donewhere liquid argon atoms are heated by both the walls for two different channel heights and it is shown that in such cases, heat transfer occurs at a faster rate than predicted by heat equation with decreasing channel heights.

Original languageEnglish (US)
Pages (from-to)1913-1924
Number of pages12
JournalJournal of Nanoparticle Research
Issue number5
StatePublished - Jun 1 2010
Externally publishedYes


  • Argon
  • Heat equation
  • Molecular dynamics
  • Nanochannel
  • Numerical Simulation
  • Platinum

ASJC Scopus subject areas

  • Bioengineering
  • General Chemistry
  • Atomic and Molecular Physics, and Optics
  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics


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