Mesoscale Molecular Dynamics of Geomaterials: the Glass Transition, Long-Range Structure of Amorphous Silicates and Relation between Structure, Dynamics and Properties of geomaterials at elevated Temperature and Pressure

Objectives: Our aims were (1) Large particle-number Molecular Dynamics (MD) simulations of molten silicate and aluminosilicate geomaterials (e.g., CaAl{sub 2}Si{sub 2}O{sub 8}, MgSiO{sub 3}, Mg{sub 2}SiO{sub 4}) with emphasis on understanding the connection between atomic structure and properties at temperatures and pressures characteristic of Earth's mantle (2) Study of the transport properties and equations of state for silicate liquids based on the MD results (3) Development of geochemical models for the evolution of crustal magma bodies undergoing simultaneous assimilation, fractional crystallization, periodic recharge and periodic eruption and application to magmatic systems (4) Study of current-day rates of generation and eruption of magma on earth