Structural perturbations in proton-randomized single point charge simulated ice

M.Pratt, Ronald (2001) Structural perturbations in proton-randomized single point charge simulated ice. Jurnal Kejuruteraan, 13 .

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Molecular dynamics, along with Monte Carlo methods, continue to be powerful tools to probe molecular behavior: In this study, we used a simulation cell consisting of 896 water molecules in an ice-lh configuration to compare structural properties of protonrandomized simulated ice using the Single Point Charge (SPC) potential model. A subtle, significant crystal defect is found in proton-randomized ice which involves two of the three mutually perpendicular dipole angle distributions. This deformity does not influence macroscopic behavior of the substance, but it does indicate a departure in arrangement from the known structure of water: It is therefore recommended that an ordered ice structure first be set up, and then random perturbations made to achieve a proton disordered structure

Item Type:Article
Keywords:Molecular dynamics; SPC; Quaternions; Water Simulation; Ice; Dipole Angles
Journal:Jurnal Kejuruteraan
ID Code:1385
Deposited By: Ms. Nor Ilya Othman
Deposited On:18 May 2011 07:41
Last Modified:11 Oct 2011 03:45

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