Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations

Area of Science:

• Geochemistry
• Materials Science
• Computational Chemistry

Background:

• Mineral surface hydration is crucial for various applications.
• It involves complex chemical reactions and structural changes.
• Experimental and computational studies face challenges in characterization.

Purpose of the Study:

• To investigate the surface properties, hydration, and dissolution of tricalcium silicate using reactive force field simulations.
• To understand the role of dynamic effects and surface topology in mineral hydration.
• To determine if static surface properties can predict mineral hydration behavior.

Main Methods:

• Reactive force field simulations were employed.
• The model mineral studied was tricalcium silicate.
• Both static and dynamic aspects of hydration were analyzed.

Main Results:

• Static quantities like surface and water adsorption energies do not predict hydration accurately.
• Dynamic simulations revealed hydrogen penetration and formation of a disordered calcium silicate hydrate layer.
• Surface topology influences water arrangement, stabilizing the mineral against dissolution.

Conclusions:

• Dynamic simulations are essential for understanding mineral hydration, revealing insights beyond static properties.
• The formation of a disordered calcium silicate hydrate layer is a common outcome of hydration.
• Surface topology plays a critical role in mineral stability during hydration.