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rdf:type
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Description
| - Molecular simulations were carried out using the self-consistent point dipole polarizability model (SCPDP) of water in the region of vapor-liquid equilibrium. The methods of isothermal-isochoric molecular dynamics (NVT-MD) and Gibbs ensemble Monte Carlo (GEMC) were employed to calculate orthobaric densities and vapor pressures; NVT-MD also yields surface tensions and interface thickness. Agreement was found between the two methods, particularly at lower temperatures, but compared with experimental results, this model over-predicts vapor pressures and densities, and under-predicts the liquid density, surface tension, and interface thickness. The interface thickness predicted by the SCPDP model showed better agreement with experimental results than a simpler extended point charge model (SPC/E).
- Molecular simulations were carried out using the self-consistent point dipole polarizability model (SCPDP) of water in the region of vapor-liquid equilibrium. The methods of isothermal-isochoric molecular dynamics (NVT-MD) and Gibbs ensemble Monte Carlo (GEMC) were employed to calculate orthobaric densities and vapor pressures; NVT-MD also yields surface tensions and interface thickness. Agreement was found between the two methods, particularly at lower temperatures, but compared with experimental results, this model over-predicts vapor pressures and densities, and under-predicts the liquid density, surface tension, and interface thickness. The interface thickness predicted by the SCPDP model showed better agreement with experimental results than a simpler extended point charge model (SPC/E). (en)
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Title
| - Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water.
- Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water. (en)
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skos:prefLabel
| - Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water.
- Vapor-Liquid Equilibrium Simulations of the SCPDP Model of Water. (en)
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skos:notation
| - RIV/67985858:_____/02:27020238!RIV/2003/AV0/A27003/N
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/67985858:_____/02:27020238
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - vapor-liquid equilibrium; water (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...ocetUcastnikuAkce
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http://linked.open...nichUcastnikuAkce
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Předota, Milan
- Cummings, P. T.
- Chialvo, A. A.
- Rivera, J. L.
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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