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Displaying 51 - 61 of 61

A Molecular Dynamics Study of a Reversed-Phase Liquid Chromatography Model

February 1, 1999
Author(s)
J T. Slusher, Raymond D. Mountain
We describe a molecular dynamics simulation study of a model of the reverse-phase chromatographic system. The model consists of a slab of aqueous solvent sandwiched between two walls having attached C 8 hydrocarbon chains at a surface coverage of 5.09 mol

Voids and Clusters in Expanded Water

January 1, 1999
Author(s)
Raymond D. Mountain
Molecular dynamics simulations of water at elevated temperatures and reduced densities relative to ambient conditions are used to examine the size distributions of suitably defined hydrogen bonded clusters, physical clusters, and voids. The cluster

Hydration for a Series of Hydrocarbons

July 1, 1998
Author(s)
Raymond D. Mountain, D Thirumalai
The hydrophobic hydration in a series of hydrocarbons is probed using molecular dynamics simulations. The solutes considered range from methane to octane. Examination of the shapes of the hydration shell suggests that there is not a stable clatharate-like

Shear Viscosity and Dielectric Constant of Liquid Methanol

July 1, 1998
Author(s)
Raymond D. Mountain
Molecular dynamics simulations for liquid methanol are used to estimate the dielectric constant and shear viscosity. A rigid, fixed-charge, three-site model is used. Three similar models that have been proposed provide estimates for these liquid methanol

Molecular Dynamics Simulation of Tethered Chains

April 1, 1998
Author(s)
Raymond D. Mountain, Joseph B. Hubbard
A description is provided for a molecular dynamics code that simulates the dynamics of long chain molecules tethered to a smooth surface. The operation of the code is discussed from the point of view of the user. The structure of the input files is