Title:	Computer experiment in condensed matter physics
DNr:	SNIC 2014/11-14
Project Type:	SNIC Large Compute
Principal Investigator:	Anatoly Belonoshko <anatoly@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2015-01-01 – 2016-01-01
Classification:	10304 10505
Homepage:	http://www.geotimes.org/apr08/article.html?id=nn_square.html
Keywords:

Abstract

In 2014, the major themes of our computations will be a) two-phase ab initio molecular dynamics (MD) simulations of melting; b) migration of grain boundaries under conditions of non-hydrostatic loading at high pressure and temperature c) thermodynamics of C-O-H fluids under high pressure and temperature of the Earth interior, including equations of state, phase , and chemical equilibrium. In all these topics the most time consuming part is first principles molecular dynamics simulations. The topic a) has a broad application in materials science. The topic b) will allow to find out the reason for huge variation in the data delivered by experiments in diamond anvil cells. The topic c) will potentially allow to find out the conditions for the synthesis of hydrocarbons and heavy alkanes from water and carbon dioxide. This might have the impact that is hard to overestimate.