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The Journal of Chemical Physics
Volumn 98, Issue 10, 1993, Pages 8160-8173
Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations
Author keywords

[No Author keywords available]
Indexed keywords

EID: 36449000104     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.464521     Document Type: Article
Times cited : (761)
References (73)
  • 32
    • 84951883743 scopus 로고    scopus 로고
    • We performed molecular dynamics runs on the pure liquid DMSO with molecular mechanics force field (Ref. 32) used in Refs. 25 and 30. We found, for example, that this force field gives a mean potential energy, 〈U〉, which is 30% lower than the experimental value (Ref. 33). The pressure computed from the virial theorem is very small, as it should be. Earlier simulations of DMSO systems (Refs. 25 and 30) were performed with truncated potentials. Our calculations utilized Ewald summation for electrostatic interactions and tail corrections for the Lennard-Jones potentials
  • 35
    • 84951884290 scopus 로고    scopus 로고
    • [the mean potential energy per mole, 〈U〉, was compared with the experimental value of the molar vaporization ethalpy, [formula omitted] where RT has its usual meaning

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