Balasubramanian, S. ; Mundy, Christopher J. ; Klein, Michael L. (1996) Shear viscosity of polar fluids: Molecular dynamics calculations of water The Journal of Chemical Physics, 105 (24). pp. 11190-11195. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v105/i24/p111...
Related URL: http://dx.doi.org/10.1063/1.472918
Abstract
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 forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interactions. At the state point studied, the shear viscosity of SPC/E water is found to be 6.6±0.8× 10-4 Pas, which is about 18% less than the experimental value.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Polar Solvents; Shear Properties; Viscosity; Water; Molecular Dynamics; Calculations; Temperature Range 273-400 K; Electrostatics; Computerized Simulation; Nonequilibrium; Equilibrium; Dielectric Function |
| ID Code: | 79817 |
| Deposited On: | 30 Jan 2012 04:45 |
| Last Modified: | 30 Jan 2012 04:45 |
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