TITLE

Shear viscosity and dielectric constant of liquid acetonitrile

AUTHOR(S)
Mountain, Raymond D.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/8/1997, Vol. 107 Issue 10, p3921
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the use of molecular dynamics to evalute the predictions for the coefficient of shear viscosity and for the dielectric constant for three-site models of acetonitrile. Acetonitrile models and simulations; Potential parameters for three acetonitrile models; Value of the dielectric constant as function of teh averaging time.
ACCESSION #
4246834

 

Related Articles

  • Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models. Braun, Daniel; Boresch, Stefan; Steinhauser, Othmar // Journal of Chemical Physics;2/14/2014, Vol. 140 Issue 6, p064107-1 

    Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water...

  • Shear viscosity of polar fluids: Molecular dynamics calculations of water. Balasubramanian, S.; Mundy, Christopher J.; Klein, Michael L. // Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11190 

    The shear viscosity of water at 303.15 K is calculated for the extended simple point charge (SPC/E) model of Berendsen et al. [J. Phys. Chem. 91, 6269 (1987)] using both equilibrium and nonequilibrium molecular dynamics (NEMD) methods. Reciprocal space sums to handle long-range electrostatic...

  • Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane. Daivis, Peter J.; Evans, Denis J. // Journal of Chemical Physics;1/1/1994, Vol. 100 Issue 1, p541 

    We present the results of nonequilibrium molecular dynamics simulations of a model decane fluid performed at constant pressure and compare them with results previously obtained from simulations performed at constant volume. The strain rate dependence of the viscosity at constant pressure is...

  • Bulk viscosity of model fluids. A comparison of equilibrium and nonequilibrium molecular dynamics results. Hoheisel, Claus // Journal of Chemical Physics;2/15/1987, Vol. 86 Issue 4, p2328 

    We compare accurate equilibrium and nonequilibrium molecular dynamics calculations for the bulk viscosity of model fluids. Results for the ‘‘soft-sphere fluid’’ as well as for the ‘‘Lennard-Jones fluid’’ are considered. Particle number...

  • Molecular dynamics study of a supercooled soft-sphere fluid. Amar, Jacques G.; Mountain, Raymond D. // Journal of Chemical Physics;2/15/1987, Vol. 86 Issue 4, p2236 

    Results obtained from equilibrium molecular dynamics simulations (performed on a 1000-particle system) for a soft-sphere fluid in the supercooled region are presented. The hydrodynamic length lt corresponding to the range of dynamical correlations in the transverse current is found to increase...

  • Nonideality in the composition dependence of viscosity in binary mixtures. Srinivas, Goundla; Mukherjee, Arnab; Bagchi, Biman // Journal of Chemical Physics;4/8/2001, Vol. 114 Issue 14 

    In this work we introduce two models to understand the anomalous composition dependence of viscosity of binary mixtures. Both models consist of a mixture of two molecular species (A and B) with the same diameter and mass but varying solute-solvent Lennard-Jones interaction. In model I, the two...

  • On the generalized bulk viscosity behavior. Bertolini, D.; Tani, A. // Journal of Chemical Physics;10/8/2001, Vol. 115 Issue 14 

    We have calculated generalized longitudinal, η[sub L](k), shear, η[sub S](k), and bulk, η[sub B](k) viscosity of argon at two thermodynamic states by molecular-dynamics simulation. Bulk viscosity has been evaluated with two independent methods that give results in good agreement. We...

  • Note on the number dependence of nonequilibrium molecular dynamics simulations of the viscosity of structured molecules. Rowley, Richard L.; Ely, James F. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4814 

    Nonequilibrium molecular dynamics simulations have been performed for a system of 512 four-site models representing n-butane molecules. The results are compared to simulations previously reported for 125 molecules to check a recently reported number dependence in such simulations. A small system...

  • Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm. Mundy, Christopher J.; Siepmann, J. Ilja; Klein, Michael L. // Journal of Chemical Physics;2/22/1995, Vol. 102 Issue 8, p3376 

    The shear viscosity of a fully-flexible model for n-decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple-time step approach is used in conjunction with Nosé–Hoover chain dynamics to generate data in...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics