Ab initio molecular dynamics trajectories of liquid water at the interface with MoS2 sheets

Ab initio molecular dynamics trajectories of water confined between MoS2 sheets for different confinement widths and system sizes. This repository contains data supporting the findings of the paper: G. Tocci, M. Bilichenko, L. Joly, M. Iannuzzi, <em>Ab initio</em> nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Nanoscale, 12, 10994-11000 (2020). DOI: 10.1039/D0NR02511A.本数据集包含不同限域宽度与体系尺寸下，被限域于二硫化钼（MoS₂）片层间的水的从头算（Ab initio）分子动力学轨迹。本数据存储库所含数据支撑下述论文的研究发现：G. Tocci、M. Bilichenko、L. Joly、M. Iannuzzi所著《从头算（Ab initio）纳米流体学：解析能量图景与密度关联在液固摩擦中的作用》，发表于《Nanoscale》2020年第12卷，页码范围10994-11000，DOI：10.1039/D0NR02511A。