Molecular Dynamics Simulation of Supercritical Spray Phenomena
Abstract
Results showed that the way the fluid-wall interaction is modeled in molecular dynamics simulations has a strong effect on the resultant simulation of liquid injection into a gas. It was found that modeling the wall as individual atoms (atomistic model) interacting with the fluid resulted in the fluid remaining in an injection tube absent any pressure or body force to force it into a gaseous region while a stochastically modeled diffusely reflecting wall with no attraction between the fluid and the wall resulted in the fluid being injected into the gas even in the absence of pressure or body forces. Since a non-atomistically modeled wall has reduced computational requirements compared to an atomistic wall, efforts centered on an examination of possible non-atomistic continuous fluid-wall interaction models that would not only correctly reproduce fluid thermodynamic properties such as pressure but would also reproduce the same fluid injection behavior as an atomistic wall model. Several non-atomistic fluid-wall models were examined in terms of their ability to correctly predict the fluid pressure in the injection tube over a range of fluid densities as well as their ability to reproduce atomistic wall injection behavior, but none were found able to reproduce atomistic wall behavior.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 26, 2008
- Accession Number
- ADA492151
Entities
People
- Michael M. Micci
Organizations
- Pennsylvania State University