Theoretical and Systematics Mineralogy
From Soil to Stardust: Advances in Multiscale Computational Mineralogy
Co-Conveners
Tianhua Wang, Institut de Physique du Globe de Paris, Université Paris Cité, CNRS
Xiandong Liu, School of Earth Sciences and Engineering, Nanjing University
Razvan Caracas, Institut de Physique du Globe de Paris, Université Paris Cité, CNRS
Andrey Kalinichev, SUBATECH, IMT Atlantique, Université de Nantes, CNRS
Detailed molecular-scale knowledge of the properties and behavior of minerals and their fluid interfaces is essential for fundamental understanding of the physical and chemical mechanisms controlling various natural and technological processes relevant to the formation and evolution of habitable planetary environments and the sustainability of Earth’s surface systems that support human life. These processes include planetary accretion and differentiation, impact events, mineral weathering, ore formation, fate of contaminants in soil and water, long-term security of geological nuclear waste repositories, geological carbon sequestration, etc. With the rapid development of advanced computational methods in materials science, multiscale modeling has become an indispensable tool in mineralogical research and has already yielded many remarkable achievements.
This session welcomes contributions on all aspects of computational modeling of minerals and of their interfaces with aqueous or non-aqueous fluids. We want to explore a wide range of pressure-temperature conditions, employing a broad spectrum of computational methods from quantum chemical / ab initio calculations, to force field based (e.g., classical, reactive, machine learning) atomistic simulations, to larger-scale coarse-grained approaches. Contributions developing new computational modeling techniques, bridging different time and length scales, and making direct links between computational and experimental investigations (e.g., synchrotron X-ray, neutron scattering, static or shock compression) are particularly encouraged.
