A molecular dynamics study of ices III and V using TIP4P and TIP5P water models
| Autor: | Vladimir Tchijov, Ricardo Baltazar Ayala |
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| Rok vydání: | 2003 |
| Předmět: | |
| Zdroj: | Canadian Journal of Physics. 81:11-16 |
| ISSN: | 1208-6045 0008-4204 |
| Popis: | Simulations of ices III and V are performed using molecular dynamics calculations in the NPT ensemble. To represent molecular interactions in both ices, two potentials, TIP4P and TIP5P, are used. The specific volume of ice III is calculated as a function of temperature at pressure P = 250 MPa, as well as a function of pressure at temperature T = 246 K. For ice V, the specific volume is calculated as a function of temperature at P = 500 MPa and as a function of pressure at T = 238 K. In both cases, both TIP4P and TIP5P models are used. The results of the calculations are in good agreement with the experimental data of other researchers. PACS No.: 31.15Qg |
| Databáze: | OpenAIRE |
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