Ab initio molecular dynamics trajectories of water confined between graphene sheets

Ab initio molecular dynamics trajectories of water in contact with graphene 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.本数据集收录了不同受限宽度与体系尺寸下，与石墨烯片接触的水的从头算（Ab initio）分子动力学轨迹。本数据集用于支撑下述论文的研究结论：G. Tocci、M. Bilichenko、L. Joly、M. Iannuzzi所著《从头算纳米流体学：厘清液固摩擦中能量景观与密度关联的作用》，发表于《Nanoscale》2020年第12卷，页码10994-11000，DOI：10.1039/D0NR02511A。