Dissolution Characteristics at the Quartz-Water Interface in Different Environments: Insights from Molecular Dynamics Simulations

Published: 8 October 2024| Version 2 | DOI: 10.17632/xf6jvksmmz.2
Contributor:
Bing Wu

Description

The data mainly includes crystal models used in molecular dynamics simulation research under different experimental conditions, in xsd format files that can be opened in BIOVIA Materials Studio (MS) software (Accelrys Inc.). In addition, there are quartz stress-strain experimental results and the data file for the relative concentration of silicon atoms in the system under different environmental pressures at pH=7.5 and 364 K.

Files

Steps to reproduce

The crystal structure file used by this study was obtained from the crystal structure database of the BIOVIA Materials Studio (MS) software(Accelrys Inc.), and processing was carried out in the software, including crystal cutting, cell expansion, and deprotonation of the quartz surface to achieve different charge densities. Subsequently, a series of dynamic calculations were performed in the GULP module of MS to obtain experimental results.

Institutions

China University of Petroleum Huadong

Categories

Geology, Molecular Simulation, Dissolution

Funding

Chinese National Key R&D Project

2019YFC0605501

National Natural Science Foundation of China

41821002

National Natural Science Foundation of China

42172146

Licence