We report a detailed study of the main structural and dynamical features of water confined in model Lennard–Jones nanopores with tunable hydrophobicity and finite length ($L=26$ Å). The generic model of cylindrical confinement used is able to reproduce the wetting features of a large class of technologically and biologically relevant systems spanning from crystalline nanoporous materials, to mesoporous silica and ion channels. The aim of this work is to discuss the influence of parameters such as wall hydrophobicity, temperature, and pore size on the structural and dynamical features of confined water. Our simulation campaign confirmed the existence of a core domain in which water displays bulk-like structural features even in extreme ($R=7.0$ Å) confinement, while dynamical properties were shown to depend non-trivially on the size and hydrophobicity of the pores.

This article is part of the theme issue ‘Progress in mesoscale methods for fluid dynamics simulation’.

我们报告了对具有可调疏水性和有限长度的 Lennard-Jones 模型纳米孔中水的主要结构和动力学特征的详细研究。$\mathrm{大号}=26$一个）。所使用的圆柱形限制的通用模型能够再现从结晶纳米多孔材料到介孔二氧化硅和离子通道的一大类技术和生物相关系统的润湿特征。这项工作的目的是讨论壁疏水性、温度和孔径等参数对承压水的结构和动力学特征的影响。我们的模拟活动证实了一个核心域的存在，即使在极端情况下，水也表现出类似块状的结构特征（$R=7.0$ Å）限制，而动力学特性显示出不平凡地取决于孔的大小和疏水性。

本文是主题问题“流体动力学模拟中尺度方法的进展”的一部分。