Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Effect of Carbonation on Comminution Energy

Mineral carbonation contributes to CO2 reduction, and it may also reduce the cost of mineral processing by improving the mechanical properties of rock/ore. Here, we study and compare the mechanical properties of two minerals, forsterite (Mg2SiO4) and magnesite (MgCO3) using molecular dynamics (MD) simulation. The goal is to understand whether carbonation results in hardness reduction of rock and subsequently comminution energy during the crushing and processing of the ore. We investigated how these materials respond to different physical conditions, such as temperature and strain rate, to understand their behavior under stress. By examining the molecular structure of forsterite and magnesite at temperatures ranging from 300K to 700K and strain rates of 0.001, 0.01, and 0.05ps-1, we observed how they deform when subjected to both tensile and compressive forces. This study has shown that at higher temperatures, both forsterite and magnesite monocrystals undergo deformation more easily under pressure. Forsterite is found relatively hard and shows maximum strength before deformation compared to magnesite. The stiffness of magnesite decreases at elevated temperatures which reduces the energy requirement for the comminution process. We also looked at how pressure and temperature changes affected their elasticity. Ultimately, our findings suggest that magnesite may be more suitable for processes like comminution, which involves breaking down materials, compared to forsterite. This insight into the effects of mineral carbonation on geomaterials contributes to our understanding of how these minerals behave under different conditions and could have implications for various industries.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Mining Engineering

Department dc:contributor.department

Mining and Minerals Engineering

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2024

Author dc:creator

• Talapatra, Akash

Chair dc:contributor.committeechair

• Nojabaei, Bahareh

Committee members dc:contributor.committeemember

• Pandey, Rohit
• Molaei, Fatemeh

• mineral carbonation
• communication energy
• stress-strain relationship
• elastic properties
• radial distribution function

Handle dc:identifier.uri

https://hdl.handle.net/10919/121513

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/121513