Molecular dynamics simulation of the effect of stress on quartz dissolution in acidic and alkaline aqueous solutions

Description

The main purpose of the study is to explain the effect of stress on quartz dissolution at a micro scale. The experiment was conducted under temperature and pressure conditions in the formation, and solutions with different pH values were set. The data mainly includes the structural files used in the molecular simulation process (in. xsd format, which can be opened in BIOVIA Materials Studio (MS) software), as well as experimental results.

Steps to reproduce

The crystal structure files used in the simulation are from BIOVIA Materials Studio (MS) software (Accelrys Inc.), in which the crystal processing and model combination are carried out. The code for free energy calculation is from the website http://membrane.urmc.rochester.edu/wordpress/?page_id=126. ）. The overall workflow includes model establishment, molecular dynamics calculations, adding target atom information from the obtained trajectory file, calculating free energy through code, and counting the changes in free energy of key processes during dissolution.

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