Why different water models predict different structures under 2D confinement,Journal of Computational Chemistry

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Why different water models predict different structures under 2D confinement
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-09-18 , DOI: 10.1002/jcc.25369
James Dix ₁ , Leo Lue ₂ , Paola Carbone ₁

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Experiments of nanoconfined water between graphene sheets at high pressure suggest that it forms a square ice structure (Algara‐Siller et al., Nature, 2015, 519, 443). Molecular dynamics (MD) simulations have been used to attempt to recreate this structure, but there have been discrepancies in the structure formed by the confined water depending on the simulation set‐up that was employed and particularly on the choice of water model. Here, using classical molecular dynamics simulations, we have systematically investigated the effect that three different water models (SPC/E, TIP4P/2005 and TIP5P) have on the structure of water confined between two rigid graphene sheets with a 0.9 nm separation. We show that the TIP4P/2005 and the TIP5P water models form a hexagonal AA‐stacked structure, whereas the SPC/E model forms a rhombic AB‐stacked structure. Our work demonstrates that the formation of these structures is driven by differences in the strength of hydrogen bonds predicted by the three water models, and that the nature of the graphene/water interaction only mildly affects the phase diagram. Considering the available experimental data and first‐principle simulations we conclude that, among the models tested, the TIP4P/2005 and TIP5P force fields are for now the most reliable when simulating water under confinement. © 2018 Wiley Periodicals, Inc.

中文翻译：

为什么不同的水模型在二维约束下预测不同的结构

高压下石墨烯片之间的纳米约束水的实验表明，它形成了方形冰结构（Algara-Siller 等，Nature，2015, 519, 443）。分子动力学 (MD) 模拟已被用于尝试重建这种结构，但根据所采用的模拟设置，尤其是水模型的选择，承压水形成的结构存在差异。在这里，我们使用经典的分子动力学模拟，系统地研究了三种不同的水模型（SPC/E、TIP4P/2005 和 TIP5P）对限制在两个间隔为 0.9 nm 的刚性石墨烯片之间的水的结构的影响。我们表明 TIP4P/2005 和 TIP5P 水模型形成六边形 AA 堆叠结构，而 SPC/E 模型形成菱形 AB 堆叠结构。我们的工作表明，这些结构的形成是由三种水模型预测的氢键强度差异驱动的，并且石墨烯/水相互作用的性质仅对相图产生轻微影响。考虑到可用的实验数据和第一性原理模拟，我们得出的结论是，在测试的模型中，TIP4P/2005 和 TIP5P 力场目前在模拟限制条件下的水时最可靠。© 2018 Wiley Periodicals, Inc. 在测试的模型中，TIP4P/2005 和 TIP5P 力场是目前模拟封闭水时最可靠的。© 2018 Wiley Periodicals, Inc. 在测试的模型中，TIP4P/2005 和 TIP5P 力场是目前模拟封闭水时最可靠的。© 2018 Wiley Periodicals, Inc.

更新日期：2018-09-18

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