Structural perturbations in proton-randomized single point charge simulated ice
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...
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| Format: | Article |
| Published: |
2001
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| Online Access: | http://journalarticle.ukm.my/1385/ http://www.ukm.my/jkukm/index.php/jkukm |
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| Summary: | 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 |
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