TY - JOUR
T1 - Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I
AU - Wu, Z. B.
AU - Diestler, D. J.
AU - Feng, R.
AU - Zeng, X. C.
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2004/4/8
Y1 - 2004/4/8
N2 - A new hybrid atomistic-coarse-grained Monte Carlo method for handling reversible multiscale processes at fluid-solid interfaces was presented. The importance of reliably modeling the elastic response of the far regions in determining the shear stress was also demonstrated. The coarse-graining, which was accomplished by superposing a mesh on the far regions, reduced the original Hamiltonian to an effective Hamiltonian which governed the motion of the original fluid atoms plus the near-region solid atoms plus the nodes of the mesh as pseudo-atoms. The effective Hamiltonian could be used to carry out Monte Carlo simulations of sliding.
AB - A new hybrid atomistic-coarse-grained Monte Carlo method for handling reversible multiscale processes at fluid-solid interfaces was presented. The importance of reliably modeling the elastic response of the far regions in determining the shear stress was also demonstrated. The coarse-graining, which was accomplished by superposing a mesh on the far regions, reduced the original Hamiltonian to an effective Hamiltonian which governed the motion of the original fluid atoms plus the near-region solid atoms plus the nodes of the mesh as pseudo-atoms. The effective Hamiltonian could be used to carry out Monte Carlo simulations of sliding.
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U2 - 10.1063/1.1667474
DO - 10.1063/1.1667474
M3 - RGC 21 - Publication in refereed journal
SN - 0021-9606
VL - 120
SP - 6744
EP - 6750
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 14
ER -