Molecular Dynamics Simulation of the Diffusion Behavior of Supercritical CO₂–Water on Crude Oil-Adsorbed Sandstone Surfaces
Published: 22 October 2026| Version 1 | DOI: 10.17632/4frp8xg48w.1
Contributors:
PengYu Wang, gaorun zhong, PengCheng Ji, Xu Li, YuLong Ma, LiQing Wang, JiaHao Guo, YanJun Wu, YueTong WangDescription
This dataset contains the raw output files, input files and structural files from ab initio molecular dynamics (AIMD) simulations described in the accompanying manuscript. The files can be used to reproduce the simulation results and analysis in this work.
Files
Steps to reproduce
The simulation can be reproduced using the provided input files, atomic structures and simulation parameters documented in the README file. The ab initio molecular dynamics simulations were performed with ms. Users can run the input files with the corresponding software to reproduce the trajectories and results shown in the manuscript.
Categories
Molecular Dynamics