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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study
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Dehydration of Methanediol in Aqueous Solution: An ONIOM(QM/MM) Study

机译：水溶液中甲烷二醇的脱水：ONIOM（QM / MM）研究

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摘要

We used ONIOM(QM/MM) method to examine the dehydration of a methanediol in aqueous solution. A methanediol and a small number of water molecules in the proximity of the methanediol are calculated with quantum mechanics (QM), while a number of water molecules far from the methanediol are calculated with molecular mechanics (MM). A molecular dynamical simulation shows that 12 water molecules are located within the hydration shell of a methanediol. The energy barrier for the dehydration of a methanediol decreases when we increase the number of water molecules in the QM region and converges toward a finite value when 12 water molecules are included in the QM region. This indicates a significant effect of water molecules within the hydration shell on the dehydration process of a methanediol in aqueous solution. The dehydration rate calculated with the ONIOM(QM/MM) method agrees well with that obtained from a laboratory experiment.
机译：我们使用ONIOM（QM / MM）方法检查了甲烷二醇在水溶液中的脱水。使用量子力学（QM）来计算甲烷分子和甲烷分子附近的少量水分子，而使用分子力学（MM）来计算远离甲烷二醇的许多水分子。分子动力学模拟表明，有12个水分子位于甲烷二醇的水合壳内。当我们增加QM区域中水分子的数量时，甲烷二醇脱水的能垒会降低，而当QM区域中包含12个水分子时，甲烷的脱水能垒会收敛到一个有限值。这表明水合壳内的水分子对甲烷二醇在水溶液中的脱水过程具有显着影响。用ONIOM（QM / MM）方法计算的脱水率与实验室实验的脱水率非常吻合。

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