A Reexamination of Mean Force Potentials for the Methane Pair and the Constituent Ion Pairs of NaCl in Water
A Reexamination of Mean Force Potentials for the Methane Pair and the Constituent Ion Pairs of NaCl in Water
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DOI：
10.1252/jcej.36.57
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发表时间：
2003
影响因子：
0.8
通讯作者：
Hiroyuki Shinto;Shintaro Morisada;M. Miyahara;K. Higashitani
中科院分区：
文献类型：
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作者：
Hiroyuki Shinto;Shintaro Morisada;M. Miyahara;K. Higashitani
大量的计算机模拟研究报道了环境水中溶质对的平均力势，其中使用了不同的模拟方法和不同的模型。结果表明，所得到的PMF对所采用的方法和模型都非常敏感。在本研究中，我们精心选择了一套分子动力学方法和模型，然后进行计算机模拟，以获得更可靠的PMF甲烷甲烷，Na + -Cl -，Na + -Na +，Cl - -Cl -对在水中。我们将与其他研究人员的结果进行全面比较，以验证PMF计算的模拟方法和模型。
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 the results with those of other researchers to validate the set of simulation methods and models for PMF calculation.