A Kirkwood-Buff derived force field for thiols, sulfides, and disulfides.
A Kirkwood-Buff derived force field for thiols, sulfides, and disulfides.
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DOI：
10.1021/jp904806f
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发表时间：
2009-09-10
期刊：
影响因子：
--
通讯作者：
Smith PE
中科院分区：
文献类型：
--
作者：
Bentenitis N;Cox NR;Smith PE
建立了一个力场，用于甲硫醇、二甲基硫醚和二甲基二硫醚混合物的分子模拟。力场特别试图平衡这些溶质在与甲醇的溶液混合物中的溶剂化和自缔合。力场是基于柯克伍德-巴夫（KB）理论的解决方案，并使用KB积分获得的实验活性系数的溶液混合物的参数化。的力场的可转移性进行了测试，并证实了准确的预测的活性系数的甲硫醇/二甲基硫醚的解决方案，这是没有使用在初始参数化的力场。这后一种解决办法的理想性得到了很好的再现。力场在水中模拟的适用性得到了证实，并对二甲基硫醚在水中的低溶解度进行了合理准确的预测。在低甲醇摩尔分数显示的所有混合物的甲醇分子的聚集再现和进一步分析。
A force field has been developed for molecular simulations of methanethiol, dimethyl sulfide, and dimethyl disulfide mixtures. The force field specifically attempts to balance the solvation and self-association of these solutes in solution mixtures with methanol. The force field is based on the Kirkwood–Buff (KB) theory of solutions and is parametrized using the KB integrals obtained from the experimental activity coefficients for the solution mixtures. The transferability of the force field was tested and confirmed by the accurate prediction of the activity coefficients for methanethiol/dimethyl sulfide solutions, which were not used in the initial parametrization of the force fields. The ideality of this latter solution is excellently reproduced. The applicability of the force field to simulations in water was corroborated with a reasonably accurate prediction for the low solubility of dimethyl sulfide in water. The aggregation of methanol molecules at low methanol mole fractions displayed by all the mixtures is reproduced and further analyzed.
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影响因子：
3
作者：
Kang, Myungshim;Smith, Paul E.
通讯作者：
Smith, Paul E.
影响因子：
4.4
作者：
SAMPSON, TE;CARPENTER, JM
通讯作者：
CARPENTER, JM
影响因子：
3
作者：
BROOKS, BR;BRUCCOLERI, RE;KARPLUS, M
通讯作者：
KARPLUS, M
影响因子：
4.4
作者：
ESSMANN, U;PERERA, L;PEDERSEN, LG
通讯作者：
PEDERSEN, LG
影响因子：
4.4
作者：
Smith, Paul E.
通讯作者：
Smith, Paul E.