A Molecular Dynamics Study of P ρ T-Diagram of Sub- and Supercritical Water Using a Polarizable Potential Model
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概要
- 論文の詳細を見る
Molecular dynamics calculations of water have been done successfully over a wide PρT-range using a polarizable potential model. Gas-liquid coexistence curve evaluated by Maxwell equal area rule and, estimated. the critical point showed little improvement compared with even filed-charge models. However, when the calculated and experimental structures were compared at the same thermodynamic state reduced by the critical point, the polarizable model presented a better prediction than the fixed-charge models.
- 日本高圧力学会の論文
- 1998-00-00
著者
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Miura S.
Department Of Dentistry And Oral Surgery Nagoya City Johoku Hospital:department Of Dentistry And Ora
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YOSHIE H.
Department of Periodontology, Faculty of Dentistry, Niigata University
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Yoshii N.
Department Of Elcetronic Chemistry Tokyo Institute Of Technology
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OKZAKI S.
Department of Elcetronic Chemistry, Tokyo Institute of Technology
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