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Displaying 26 - 50 of 61

A Polarizable Model for Ethylene Oxide

June 18, 2005
Author(s)
Raymond D. Mountain
A series of interaction models for ethylene oxide are developed for use in molecular simulation of the thermal properties of both the gas and liquid phases. While it is possible to develop nonpolarizable models to accurately generate either the gas or

Molecular simulation of the diffusivity of NaOH in steam

June 1, 2005
Author(s)
Allan H. Harvey, Raymond D. Mountain
Molecular dynamics simulation is used to calculate the infinite-dilution diffusivity of sodium hydroxide (NaOH) in steam at conditions of temperature and density typical of steam turbines. These data are needed in order to better understand deposition

Alterations in Water Structure Induced by Guanidinium and Sodium Ions

November 1, 2004
Author(s)
Raymond D. Mountain, D Thirumalai
Using molecular dynamics simulations we have probed the ion-induced changes in the water structure as the concentration of ion is varied. We consider two ions, namely, sodium chloride and guanadinium chloride. As the concentration of sodium ions, Na^+, is

Transport Coefficients and Molecular Dynamics: Altermatives

October 4, 2004
Author(s)
Raymond D. Mountain
The task of using molecular dynamics to determine the shear viscosity and the thermal conductivity of a model fluid is examined in detail for the Lennard-Jones fluid. The equilibrium time correlation function approach is compared with three nonequilibrium

Importance of Excluded Volume on the Solvation of Urea in Water

May 1, 2004
Author(s)
Raymond D. Mountain, D Thirumalai
We have used molecular dynamics simulations to probe the concentration-dependent solvation of urea in water. Two models of urea re considered: one of the in the OPLS potential and the other is the recently introduced KBFF model whose parameters were

The First Industrial Fluid Properties Simulation Challenge

March 1, 2004
Author(s)
F Case, Anne M. Chaka, Daniel G. Friend, David Frurip, J Golab, R Johnson, J Moore, Raymond D. Mountain, J Olson, Martin Schiller, J Storer
The Industrial Fluid Properties Simulation Challenge [1] was established to promote the use of molecular simulation methods to predict industrially relevant materials properties. The organizing committee (the authors of this paper) also wished to establish

The Industrial Fluid Properties Simulation Challenge

March 1, 2004
Author(s)
Raymond D. Mountain, F Case, Anne M. Chaka, Daniel G. Friend, David Frurip, Russell D. Johnson III, J Golab, P Kolar, J Moore, J Olson, Martin Schiller, J Storer
This poster describes the results, activities, and philosophy of the Industrial Fluids Simulation Challenge. The recently completed open competition challenged practitioners of molecular simulation to calculate accurate physical properties for pure

Molecular Dynamics Study of the Solubility of Oxygen in Liquid Pyridine

December 1, 2003
Author(s)
Raymond D. Mountain
The solubility of oxygen in liquid pyridine is estimated using molecular dynamics to evaluate the chemical potential of the gas molecule in the liquid. The Kirkwood charging method is used with empirical potentials that generate reliable equations of state

Molecular Dynamics Calculation of the Diffusivity of Sodium Chloride in Steam

January 1, 2003
Author(s)
Allan H. Harvey, Raymond D. Mountain
Molecular dynamics simulation is used to calculate the diffusivity of sodium chloride at infinite dilution in high-temperature steam at seven state points representing conditions of interest for the study of impurity deposition in steam turbines. Water is

Molecular Dynamics Study of Partial Monolayer Ordering of Chain Molecules

October 1, 2001
Author(s)
Raymond D. Mountain, Joseph B. Hubbard, Curtis W. Meuse, V Simmons
We present the results of a molecular dynamics study of a partial monolayer of self-assembled octadecanethiol molecules. The correlations between various statistical measures of surface induced chain ordering are examined. These include the density profile

Molecular Dynamics Study of Thin Water-Acetonitrile Films

July 1, 2001
Author(s)
Raymond D. Mountain
Molecular dynamics simulations are used to generate the composition and orientation profiles for thin, water-acetontitrile films. The liquid-vapor interfaces of the films are found to be acetonitrile rich, even for low acetonitrile concentrations. For low

Ion Solvation in Water Acetonitrile Mixtures

January 1, 2001
Author(s)
Raymond D. Mountain
The results of a preliminary molecular dynamics study of ion (NA+ and Cl-) solvation and association in water, acetonitrile, and aqueous acetonitrile are discussed. These mixtures are compositionally heterogeneous on the scale of a few molecular sizes, and

Molecular Dynamics Study of Liquids in Contact with Tethered Chains

December 13, 2000
Author(s)
Raymond D. Mountain
The results of a series of molecular dynamics simulationss of long chain molecules in contact with a surface, with water films, and with water-acetonitrile films are discussed. The number of chains per unit area is about 1/2 of the close packed density

Molecular Dynamics Study of Ions in Water

September 1, 2000
Author(s)
Raymond D. Mountain
The results of a molecular dynamics simulation study of the structure of the solvation shell about sodium, chlorine, and strontium ions in water are reported for ambient conditions and for three densities on the supercritical, T = 673 K isotherm. The

Molecular Dynamics Study of Tethered Chains

March 1, 2000
Author(s)
Raymond D. Mountain, Joseph B. Hubbard, Curtis W. Meuse, V Simmons
The results of a series of molecular dynamics simulations of monolayer films formed by tethered, long chain molecules (octadecanthiol) are discussed. The emphasis is on the structure of the chains. The density profiles, the distribution of gauche defects

Molecular Dynamics Study of Water Acetronitrile Mixtures

October 1, 1999
Author(s)
Raymond D. Mountain
The results of a molecular dynamics simulation study of water acetonitrile mixtures over the temperature range 297 K to 415 K are reported. The emphasis is on the microheterogeneous structure present in these mixtures for compositions ranging from 0.1 to 0

Molecular Models of Water. I. Derivation and Description

June 1, 1999
Author(s)
A Wallqvist, Raymond D. Mountain
Molecular level computer simulations based on molecular dynamics and Monte Carlo methods have become widely used techniques in the study and modeling of aqueous systems. These simulations of water involve a few hundred to a few thousand water molecules at