2018-06-18 - 08:00 - 2018-06-22Location
Early career scientists are invited to attend a training school on thermodynamic modeling of natural silicate liquids and their equilibria with minerals and fluids, from atomistic to macroscopic scales. The methods to be taught are the foundations of modern attempts to systemize igneous/metamorphic petrology and the Earth's deep volatile (water and carbon) cycles and to make complex natural phenomena computable. Students and young scientists from across the EU, and beyond, will learn the theory underlying both the macroscopic and atomistic approaches and be trained in practical use of both sets of modeling tools.
Lectures and practical tutorials will combine two quite different but complementary intellectual approaches. The macroscopic approach will be based on the MELTS family of thermodynamic minimization algorithms. The MELTS software package is widely used by petrologists and geochemists to predict the outcomes of melting and crystallization processes, to compare with experiments or to design experimental campaigns, to assess the energy budgets of igneous processes, to teach the principles of igneous petrology, and more. The atomistic approach will use ab initio molecular dynamics based on the ABINIT density functional theory package. In first-principles molecular dynamics (FPMD) atoms move according to Newtonian dynamics under the action of interatomic forces; ionic forces are computed directly from the electronic structure of the system, which is obtained by solving an approximate form of the Schrödinger equation. We will present different ensembles, statistical analysis of the MD runs, and applications in geophysics; we will discuss path integral molecular dynamics.
Paul Asimow is Professor of Geology and Geochemistry at Caltech. He developed pHMELTS and many of the tools since incorporated into alphaMELTS. He has supervised a number of students and postdocs with MELTS-related projects, both to extend and improve the underlying thermodynamic models and to apply the software to real world magmatic processes. He is also involved in shock-wave experiments and theoretical calculations on silicate liquid and minerals.
Razvan Caracas is a Senior Researcher at the École Normal Supérieure de Lyon, France. He is a computational mineral physicist interested in the functioning of planetary interiors. He use ab initio methods based on the density-functional theory and the density-functional perturbation theory to understand the behavior of minerals in a variety of planetary environments.
Ioannis Baziotis is Assistant Professor in Mineralogy and Petrology at the Agricultural University of Athens, Greece. He studies the mineralogy, petrology and geochemistry of terrestrial (mantle xenoliths, high and ultra-high pressure metamorphic rocks) and extra-terrestrial materials (Martian meteorites and chondrites), including metamorphism and impact-related processes inferred from Martian meteorites.
The European Geosciences Union is Europe’s premier geosciences union, dedicated to the pursuit of excellence in the Earth, planetary, and space sciences for the benefit of humanity, worldwide. It was established in 2002 as a merger of the European Geophysical Society (EGS) and the European Union of Geosciences (EUG), and has headquarters in Munich, Germany.
The Deep Carbon Observatory is a global community of physicists, geologists, and biologists investigating life, energy, and the fundamentally unique chemistry of carbon. Using laboratory experiments, computational models, and real-time observations, DCO's network of multi-disciplinary scientists are extending our understanding of carbon deep in Earth.