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...
| Main Author: | |
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| Format: | Article |
| Published: |
2001
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| Online Access: | http://journalarticle.ukm.my/1385/ |
| _version_ | 1848809514985324544 |
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| author | M.Pratt, Ronald |
| author_facet | M.Pratt, Ronald |
| author_sort | M.Pratt, Ronald |
| building | UKM Institutional Repository |
| collection | Online Access |
| 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 |
| first_indexed | 2025-11-14T23:15:50Z |
| format | Article |
| id | ukm-1385 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T23:15:50Z |
| publishDate | 2001 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ukm-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 |
| spellingShingle | M.Pratt, Ronald Structural perturbations in proton-randomized single point charge simulated ice |
| title | 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_short | Structural perturbations in proton-randomized single point charge simulated
ice |
| title_sort | structural perturbations in proton-randomized single point charge simulated
ice |
| url | http://journalarticle.ukm.my/1385/ http://journalarticle.ukm.my/1385/ |