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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my-ukm.journal.13852011-10-11T03:45:34Z http://journalarticle.ukm.my/1385/ Structural perturbations in proton-randomized single point charge simulated ice M.Pratt, Ronald 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 2001 Article PeerReviewed M.Pratt, Ronald (2001) Structural perturbations in proton-randomized single point charge simulated ice. Jurnal Kejuruteraan, 13 . http://www.ukm.my/jkukm/index.php/jkukm |
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| description |
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 |
| format |
Article |
| author |
M.Pratt, Ronald |
| spellingShingle |
M.Pratt, Ronald Structural perturbations in proton-randomized single point charge simulated ice |
| author_facet |
M.Pratt, Ronald |
| author_sort |
M.Pratt, Ronald |
| title |
Structural perturbations in proton-randomized single point charge simulated
ice |
| title_short |
Structural perturbations in proton-randomized single point charge simulated
ice |
| title_full |
Structural perturbations in proton-randomized single point charge simulated
ice |
| title_fullStr |
Structural perturbations in proton-randomized single point charge simulated
ice |
| title_full_unstemmed |
Structural perturbations in proton-randomized single point charge simulated
ice |
| title_sort |
structural perturbations in proton-randomized single point charge simulated
ice |
| publishDate |
2001 |
| url |
http://journalarticle.ukm.my/1385/ http://www.ukm.my/jkukm/index.php/jkukm |
| _version_ |
1643735004527722496 |
| score |
13.160551 |