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Monte Carlo calculation of the methane-water interfacial tension at high pressures
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, 2009, 131 (12), pp.124707. ⟨10.1063/1.3236390⟩, Journal of Chemical Physics, American Institute of Physics, 2009, 131 (12), pp.124707. ⟨10.1063/1.3236390⟩
- Publication Year :
- 2009
-
Abstract
- International audience; Monte Carlo simulations have been performed in the Np(N)AT statistical ensemble to study the methane-water mixture as a function of pressure. The interfacial tensions are calculated with different definitions and are reported for pressures from 1 to 50 MPa. The interfacial tensions, coexisting densities, and composition of the methane and water phases are shown to be in good agreement with the corresponding experimental properties. The interfacial region has been described through the profiles of the number of hydrogen bonds, the coordination number of each species, and the different energy contributions. We complete this study by a theoretical investigation of the thermal and mechanical equilibria in the binary mixture. We have also examined the profile of the intrinsic and long range correction parts of the interfacial tension along the normal to the water surface.
- Subjects :
- Coordination number
Monte Carlo method
water
Mixing (process engineering)
General Physics and Astronomy
Thermodynamics
010402 general chemistry
01 natural sciences
Methane
Surface tension
chemistry.chemical_compound
statistical analysis
surface tension
0103 physical sciences
Thermal
gases
68.03.Cd Surface tension and related phenomena
64.75.Cd Phase equilibria of fluid mixtures, including gases, hydrates, etc
64.75.Ef Mixing
62.50.-p High-pressure effects in solids and liquids
Physical and Theoretical Chemistry
high-pressure effects
Statistical ensemble
010304 chemical physics
Chemistry
Hydrogen bond
Monte Carlo methods
0104 chemical sciences
mixtures
13. Climate action
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 131
- Issue :
- 12
- Database :
- OpenAIRE
- Journal :
- The Journal of chemical physics
- Accession number :
- edsair.doi.dedup.....34f07c698a807e27dbbb1115b0d8154a