MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS NACL SOLUTIONS AT HIGH PRESSURES AND TEMPERATURES
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dc.contributor.author | Brodholt J.P. | |
dc.date.accessioned | 2020-12-29T05:09:44Z | |
dc.date.available | 2020-12-29T05:09:44Z | |
dc.date.issued | 1998 | |
dc.identifier | https://elibrary.ru/item.asp?id=76284 | |
dc.identifier.citation | Chemical Geology, 1998, , 1, 11-19 | |
dc.identifier.issn | 0009-2541 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/21612 | |
dc.description.abstract | Molecular dynamics simulations have been performed on aqueous NaCl solutions over a range of concentrations, pressures and temperatures. At 300 K and 1 bar, simulated solution densities are in very good agreement with the experimental data at concentrations from 0.2 m to 5.2 m. Simulated densities at 1 and 5 kbars with a 1.74 m concentration solution are also in very good agreement with the experimental data. At 300 K and 1 bar the solution is a true strong electrolyte with Na+ and Cl- ions being completely separated. As temperature increases NaCl pairs tend to form as a direct response to the decreasing dielectric constant. At very low values of the dielectric constant, higher order NaCl complexes are formed. Two simulations at 1 kbar and at temperatures in the two phase region show evidence for phase separation as all the ions cluster together into a small volume of the simulation box. This phase separation vanishes when the pressure is increased to 5 kbars. | |
dc.subject | MOLECULAR DYNAMICS | |
dc.subject | SIMULATIONS | |
dc.subject | NACL SOLUTIONS | |
dc.subject | HIGH PRESSURES | |
dc.subject | HIGH TEMPERATURES | |
dc.title | MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS NACL SOLUTIONS AT HIGH PRESSURES AND TEMPERATURES | |
dc.type | Статья |
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