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Browsing by Author "Talapatra, Akash"

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    Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Does Mineral Carbonation Reduce Comminution Energy?
    Talapatra, Akash; Nojabaei, Bahareh (MDPI, 2023-08-09)
    This work compares the mechanical properties of two geomaterials: forsterite and magnesite. Various physical conditions are considered to investigate the evolution of stress–strain relationships for these two polycrystals. A molecular-scale study is performed on three-dimensional models of forsterite and magnesite. Three different temperatures (300 K, 500 K, and 700 K) and strain rates (0.001, 0.01, and 0.05 ps−1) are considered to initiate deformation in the polycrystals under tensile and compressive forces. The polycrystalline structures face deformation at lower peaks at high temperatures. The Young’s modulus values of forsterite and magnesite are found to be approximately 154.7451 GPa and 92.84 GPa under tensile forces and these values are found to be around 120.457 GPa (forsterite) and 77.04 GPa (magnesite) for compressive forces. Increasing temperature reduces the maximum strength of the polycrystalline structures, but forsterite shows higher ductility compared to magnesite. Strain rate sensitivity and the effect of grain size are also studied. The yield strengths of the forsterite and magnesite drop by 7.89% and 9.09% when the grain size is reduced by 20% and 15%, respectively. This study also focuses on the changes in elastic properties for different pressures and temperatures. In addition, from the radial distribution function (RDF) results, it was observed that the peak intensity of pairwise interaction of Si–O is higher than that of Mg–O. Finally, it is found that the formation of magnesite, which is the product of mineral carbonation of forsterite, is favorable in terms of mechanical properties for the comminution process.
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    Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Effect of Carbonation on Comminution Energy
    Talapatra, Akash (Virginia Tech, 2024-10-09)
    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.