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Full-Text Articles in Nanoscience and Nanotechnology
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the molecular level of description. We show that the density profile resulting from simulation is consistent with both a molecular-level theoretical prediction from statistical mechanics as well as the solution of the continuum-level set of differential equations describing the conservation of mass and …
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, David Keffer
Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, David Keffer
David Keffer
Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the molecular level of description. We show that the density profile resulting from simulation is consistent with both a molecular-level theoretical prediction from statistical mechanics as well as the solution of the continuum-level set of differential equations describing the conservation of mass and …