The Project
Quantum Monte Carlo techniques for planetary geophysics and heterogeneous catalysis.
Winner
Dario Alfe
University College London
Department of Earth Sciences
Department of Physics and Astronomy
London, England
www.ucl.ac.uk
Italian Dario Alfe, 37 years old, is a Reader in Physics (Associate Professor) at the Department of Earth Sciences, University College London, England. He graduated from the University of Trieste, Italy, in 1993 as Dottore in Fisica (summa cum laude). He gained his Magister Philosophiae (summa cum laude) in 1995 and Doctor Philosophiae (summa cum laude) in 1997, both from the International School for Advanced Studies in Trieste. Alfe has given nearly 36 invited talks at international conferences and other events, and has had 57 publications in refereed international scientific journals and books.
Award
€1,199,196
Project Description
The main aim of the project is to provide major advances in applied quantum mechanics calculations on condensed matter. The new paradigm will be based on quantum Monte Carlo(*) techniques.
Two major applications will be presented: the evaluation with great precision of the temperature of the Earth's core and the search for the best catalyst for the extraction of hydrogen from methane and water. The former has important implications for our knowledge of the thermal structure of the Earth's interior, and with it our understanding of all the dynamical processes inside our planet, including, volcanism, plate tectonics, earthquakes, and the geodynamo, which is responsible for the generation of the Earth's magnetic field which protects us from the deadly solar wind. The research of the best catalyst for the extraction of hydrogen is in the context of a world wide effort to tackle the energetic problem and the related issue of human-produced carbon dioxide, with the consequent problem of global warming. The research will have an impact on the world's economy and eventually on the quality of the Earth's atmosphere.
Both projects will be carried out by developing high precision quantum mechanics techniques. Specifically, we will develop and apply quantum Monte Carlo simulations to the calculation of the thermodynamical properties of iron under Earth's core conditions and to the calculation of energy barriers and transition states of methane and water on various catalytic surfaces. Beside the development and the application of novel techniques, both applications have in common a deep interest for understanding the dynamics of our planet, either naturally or man driven.
(*) Definition - Monte Carlo methods:
Monte Carlo methods are a class of computational algorithms for simulating the behavior of various physical and mathematical systems. They are distinguished from other simulation methods (such as molecular dynamics) by being stochastic, that is nondeterministic in some manner - usually by using random numbers (or more often pseudo-random numbers) - as opposed to deterministic algorithms. A classic use is for the evaluation of definite integrals, particularly multidimensional integrals with complicated boundary conditions. Monte Carlo methods are extremely important in computational physics and related applied fields, and have diverse applications from esoteric quantum chromodynamics calculations to designing heat shields and aerodynamic forms. (Source: Wikipedia)
