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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Entropy from Correlations in TIP4P Water
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Entropy from Correlations in TIP4P Water

机译:TIP4P水中相关性的熵

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摘要

We use molecular dynamics to compute the pair distribution function of liquid TIP4P water as a function of the intermolecular distance and of the five angles that are needed to specify the relative position and orientation of two water molecules. We also calculate the translational and orientational contributions to the two-body term in the multiparticle correlation expansion of the configurational entropy at three selected thermodynamic states, where we also test various approximations for the angular dependence of the pair distribution function. We finally compare the results obtained for the pair entropy of TIP4P water with the experimental values of the excess entropy of ordinary water.
机译:我们使用分子动力学来计算液态TIP4P水的分子对间距和分子间距离以及指定两个水分子的相对位置和方向所需的五个角度的函数。我们还计算了在三个选定的热力学状态下结构熵的多粒子相关展开中对两体项的平移和取向贡献,其中我们还测试了对分布函数的角度依赖性的各种近似值。最后,我们将TIP4P水的对熵与普通水的过量熵的实验值进行比较。

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