Computer simulations of replacing of harmful acids for the ozone layer in ice surface

• Grant number: 13/10818-0
• Support type: Regular Research Grants
• Duration: September 01, 2013 - August 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal researcher: Pedro Augusto Franco Pinheiro Moreira
• Grantee: Pedro Augusto Franco Pinheiro Moreira
• Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

The ice water in the solid state, is the crystalline material that makes up the clouds in the atmosphere. The presence of acids in the crystals of ice clouds is critical to the dynamics of the atmosphere, including tropical forests like the Amazon. We intend to study how HONO and HNO3 behave on the ice surface. Do they remain in the surface or migrate into the crystal bulk? Our proposal is that a study by ab initio DFT is carried out. It will employ computational package VASP (Vienna Ab-initio Simulation Package) by using the generalized gradient approximation of Perdew-Burke-Wang (1996) and the approach of a projector augmented wave. So, we could check the effects of the substances absorbed by the surface of the ice. (AU)