水分子单文件链中的准相变：简单晶格模型
Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model
AI总结：
本文提出一个简单晶格模型，结合量子化学计算和分子动力学模拟，解释了单壁碳纳米管中水分子在150 K左右的温度驱动准相变及其偶极子取向有序性。
摘要：
最近，X. Ma等人[Phys. Rev. Lett. 118, 027402 (2017)]提出，封装在(6,5)单壁碳纳米管中的水分子在150 K左右经历温度诱导的准相变，这被解释为水分子偶极子取向的变化。我们进一步讨论了这种温度驱动的准相变，进行了量子化学计算和分子动力学模拟，最重要的是，提出了一个简单的晶格模型来重现一维受限有限水分子阵列的性质。该晶格模型不仅考虑了短程和长程相互作用，还考虑了窄管中的旋转，这两个因素共同解释了水分子的温度驱动取向有序性，该有序性在相对较宽的温度范围内持续存在。
英文摘要：
Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water dipoles orientation. We discuss further this temperature-driven quasiphase transition performing quantum chemical calculations and molecular dynamics simulations and, most importantly, suggesting a simple lattice model to reproduce the properties of the one-dimensionally confined finite arrays of water molecules. The lattice model takes into account not only the short-range and long-range interactions but also the rotations in a narrow tube and the both ingredients provide an explanation for a temperature-driven orientational ordering of the water molecules, which persists within a relatively wide temperature range.
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