TY - JOUR
T1 - Smart Wall Model for Molecular Dynamics Simulations of Nanoscale Gas Flows
AU - Murat Barisik, Bohung Kim & Ali Beskok
JO - Communications in Computational Physics
VL - 5
SP - 977
EP - 993
PY - 2010
DA - 2010/07
SN - 7
DO - http://doi.org/10.4208/cicp.2009.09.118
UR - https://global-sci.org/intro/article_detail/cicp/7661.html
KW - 
AB - <p style="text-align: justify;">Three-dimensional molecular dynamics (MD) simulations of gas flows con-
fined within nano-scale channels are investigated by introduction of a smart wall model
that drastically reduces the memory requirements of MD simulations for gas flows.
The smart wall molecular dynamics (SWMD) represents three-dimensional FCC walls
using only 74 wall molecules. This structure is kept in the memory and utilized for
each gas molecule surface collision. Linear Couette flow of argon at Knudsen number
10 is investigated using the SWMD utilizing Lennard-Jones potential interactions. Effects
of the domain size on the periodicity boundary conditions are investigated using
three-dimensional simulations. Domain sizes that are one mean-free-path long in the
periodic dimensions are sufficient to obtain domain-size independent MD solutions of
nano-scale confined gas flows. Comparisons between the two- and three-dimensional
simulations show the inadequacy of two-dimensional MD results. Three-dimensional
SWMD simulations have shown significant deviations of the velocity profile and gas
density from the kinetic theory based predictions within the force penetration region
of the walls.</p>