The Kapitza resistance (R_k) at the water–carbon nanotube (CNT) interface, with water on the inside of the nanotube, was investigated using molecular dynamics simulations. We propose a new equilibrium molecular dynamics (EMD) method, also valid in the weak flow regime, to determine the Kapitza resistance in a cylindrical nanoconfinement system where nonequilibrium molecular dynamics (NEMD) methods are not suitable. The proposed method is independent of the correlation time compared to Green–Kubo-based methods, which only work in short correlation time intervals. R_k between the CNT and the confined water strongly depends on the diameter of the nanotube and is found to decrease with an increase in the CNT diameter, the opposite to what is reported in the literature when water is on the outside of the nanotube. R_k is furthermore found to converge to the planar graphene surface value as the number of water molecules per unit surface area approaches the value in the graphene surface and a higher overlap of the vibrational spectrum. A slight increase in R_k with the addition of the number of CNT walls was observed, whereas the chirality and flow do not have any impact.

中文翻译：

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纳米限制对水-CNT界面上的Kapitza抗性的影响

使用分子动力学模拟研究了水-碳纳米管（CNT）界面处的水和碳纳米管内部的Kapitza电阻（R _k）。我们提出了一种新的平衡分子动力学（EMD）方法，该方法在弱流动状态下也有效，以确定非平衡分子动力学（NEMD）方法不适合的圆柱纳米约束系统中的Kapitza阻力。与基于Green-Kubo的方法相比，所提出的方法与相关时间无关，后者只能在较短的相关时间间隔内工作。[R _ķ碳纳米管与封闭水之间的比值在很大程度上取决于纳米管的直径，并且发现随着碳纳米管直径的增加而减小，这与文献中报道的当水在纳米管外部时相反。此外发现，随着每单位表面积的水分子数量接近石墨烯表面中的值以及振动谱的更高重叠，R _k收敛到平面石墨烯表面值。观察到R _k随CNT壁数的增加而略有增加，而手性和流动性没有任何影响。