A Reexamination of Mean Force Potentials for the Methane Pair and the Constituent Ion Pairs of NaCl in Water
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概要
- 論文の詳細を見る
The potentials of mean force (PMFs) for the solute pairs in ambient water were reported by lots of computer simulation studies, where different simulation methods and various models were used. It turned out that the resultant PMFs are quite sensitive to both the methods and the models employed. In the present study, we selected with great care a set of molecular dynamics methods and models and then carried out the computer simulations to obtain the more reliable PMFs for methane–methane, Na+–Cl–, Na+–Na+, and Cl––Cl– pairs in water. We will thoroughly compare our results with those of other researchers to validate our set of simulation methods and models for PMF calculation.
- 社団法人 化学工学会の論文
- 2003-01-01
著者
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新戸 浩幸
京都大学大学院 工学研究科 化学工学専攻
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MIYAHARA Minoru
Department of Chemical Engineering, Kyoto University
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Miyahara Minoru
Department Of Chemical Engineering Kyoto University
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東谷 公
京都大学工学研究科
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東谷 公
Department Of Chemical Engineering Kyoto University
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HIGASHITANI Ko
Department of Chemical Engineering, Kyoto University
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MORISADA SHINTARO
Department of Chemical Engineering, Kyoto University
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SHINTO HIROYUKI
Department of Chemical Engineering, Kyoto University
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Higashitani Ko
Department Of Applied Chemistry Kyushu Institute Of Technology:(present Address)department Of Chemic
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Shinto Hiroyuki
Department Of Chemical Engineering Kyoto University
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Morisada Shintaro
Department Of Chemical Engineering Kyoto University
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Higashitani Ko
Department Of Applied Chemistry Kyushu Institute Of Technology
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新戸 浩幸
京都大学大学院工学研究科 化学工学専攻
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