{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/121513"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/121513","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Effect of Carbonation on Comminution Energy","abstract":"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.","abstract_html":"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.","abstract_has_math":false,"creators":["Talapatra, Akash"],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Mining Engineering","degree_department":"Mining and Minerals Engineering","school":null,"contributors":[],"advisors":[],"committee_chairs":["Nojabaei, Bahareh"],"committee_members":["Pandey, Rohit","Molaei, Fatemeh"],"year":2024,"date_issued":"2024-10-09","date_published":"2024-10-09","updated_at":"2026-07-22T22:20:35Z","subjects":["mineral carbonation","communication energy","stress-strain relationship","elastic properties","radial distribution function"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/10919/121513","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.committeechair","label":"Committee Chair","values":["Nojabaei, Bahareh"]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Pandey, Rohit","Molaei, Fatemeh"]},{"key":"dc:contributor.department","label":"Department","values":["Mining and Minerals Engineering"]},{"key":"dc:creator","label":"Author","values":["Talapatra, Akash"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2024-10-31T14:24:19Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2024-10-31T14:24:19Z"]},{"key":"dc:date.issued","label":"Date","values":["2024-10-09"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.dcmitype","label":"Dc Type Dcmitype","values":["Text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Mining Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["mineral carbonation","communication energy","stress-strain relationship","elastic properties","radial distribution function"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://hdl.handle.net/10919/121513"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:description.abstractgeneral","label":"General Abstract","values":["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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["ETD"]},{"key":"dc:format.mimetype","label":"Dc Format Mimetype","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Effect of Carbonation on Comminution Energy"]}]}],"canonical_facts":{"dc:contributor.committeechair":["Nojabaei, Bahareh"],"dc:contributor.committeemember":["Pandey, Rohit","Molaei, Fatemeh"],"dc:contributor.department":["Mining and Minerals Engineering"],"dc:creator":["Talapatra, Akash"],"dc:date.accessioned":["2024-10-31T14:24:19Z"],"dc:date.available":["2024-10-31T14:24:19Z"],"dc:date.issued":["2024-10-09"],"dc:description.abstract":["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."],"dc:description.abstractgeneral":["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."],"dc:description.degree":["Master of Science"],"dc:format.medium":["ETD"],"dc:format.mimetype":["application/pdf"],"dc:identifier.uri":["https://hdl.handle.net/10919/121513"],"dc:publisher":["Virginia Tech"],"dc:subject":["mineral carbonation","communication energy","stress-strain relationship","elastic properties","radial distribution function"],"dc:title":["Molecular Dynamics Simulation of Forsterite and Magnesite Mechanical Properties: Effect of Carbonation on Comminution Energy"],"dc:type":["Thesis"],"dc:type.dcmitype":["Text"],"thesis:degree_discipline":["Mining Engineering"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:20:35Z"}