Dissolution Characteristics at the Quartz-Water Interface in Different Environments: Insights from Molecular Dynamics
Bing Wu1,2, Jian Wang1,2, Yingchang Cao1,2
1State Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, China.
ACS Omega
|February 16, 2026
Summary
Classical molecular dynamics simulations reveal quartz-water interface reactions. Hydrogen and oxygen atoms migrate, promoting quartz dissolution under stress, pH, and pressure, offering molecular-scale insights.
Area of Science:
- Geochemistry
- Materials Science
- Computational Chemistry
Background:
- Mineral-water interfacial reactions are critical in diverse scientific fields.
- The quartz-water interface is a key site for material exchange and dissolution processes.
Purpose of the Study:
- To investigate the reaction characteristics at the quartz-water interface using classical molecular dynamics (CMD) simulations.
- To understand the molecular-level mechanisms of quartz dissolution and material transfer.
Main Methods:
- Classical Molecular Dynamics (CMD) simulations were employed.
- Simulations were conducted under varying conditions of stress, pH, and environmental pressure.
Main Results:
- The quartz-water interface acts as a channel for material exchange, with hydrogen and oxygen atoms migrating between the solution and the quartz crystal.
- Quartz dissolution is promoted by increased stress, pH, and environmental pressure.
- The reaction interface has a thickness of several angstroms, with longer Si-O bonds and detectable dissolution products (Q 1 , Q 0 ).
Conclusions:
- The study provides detailed molecular/atomic-scale insights into the quartz-water reaction interface.
- Understanding these interfacial reactions is crucial for fields impacted by mineral-water interactions.
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