Dissolution Characteristics at the Quartz-Water Interface in Different Environments: Insights from Molecular Dynamics Simulations
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
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Funding
Chinese National Key R&D Project
2019YFC0605501
National Natural Science Foundation of China
41821002
National Natural Science Foundation of China
42172146