Ab initio umbrella sampling of a potassium ion at the aqueous graphene interface

Ab initio molecular dynamics trajectories obtained with umbrella sampling of a potassium ion at the aqueous graphene interface, where in each trajectory the ion is at a different height from the graphene sheet. This repository contains supplementary data supporting the findings of the paper: L. Joly, R. H. Meissner, M. Iannuzzi, G. Tocci, "Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description", ACS Nano, 15, 9, 15249–15258 (2021), DOI: 10.1021/acsnano.1c05931.

本数据集包含在含水石墨烯界面处针对钾离子开展伞形采样（umbrella sampling）所获得的从头算分子动力学（ab initio molecular dynamics）轨迹，每条轨迹中钾离子与石墨烯片层的相对高度均不相同。本数据集仓库收录了支撑下述论文研究成果的补充数据：L. Joly、R. H. Meissner、M. Iannuzzi、G. Tocci所著《含水石墨烯与六方氮化硼（hexagonal boron nitride，hBN）界面的渗透输运：基于统一第一性原理描述的尺度律》，发表于《ACS纳米》（ACS Nano）2021年第15卷第9期，页码15249–15258，DOI：10.1021/acsnano.1c05931。