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

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 to match well with the analytical solution showing the physical soundness of the proposed model. Additional simulations are done where 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.