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Processes in the atmosphere: ab initio study of the interaction between impurities and ice

Grant number: 12/10288-9
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): October 01, 2012
Effective date (End): December 31, 2012
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Maurice de Koning
Grantee:Pedro Augusto Franco Pinheiro Moreira
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:10/16970-0 - Computational modeling of condensed matter: a multiscale approach, AP.TEM

Abstract

The ice, water in the solid state, consists of two hydrogen atoms and oxygen and is a crystalline material that composes the cloud in the atmosphere. The presence of impurities in the crystals of ice clouds is crucial for the dynamics of the atmosphere and other planets. In addition, for better understanding of the movement of glaciers and the deformation of ice, it would be useful to study the effects of substitutions at discrepancies of ice. Among the possible impurities, we intend to study five: hydrochloric acid (HCl), hydrofluoric acid (HF), hydrogen sulfide (H2S), nitrous oxide (N2O) and ammonia (NH3). They are usually pollutants that affect the dynamics of Earth's climate. Our proposal is that a study by ab initio DFT is performed. de Koning and co-authors published a study on the structure and energies of point defects, Bjerrum defects in ice Ih. We intend to use a similar methodology here. It will employ computational package VASP (Vienna Ab-initio Simulation Package) using the generalized gradient approximation by Perdew-Burke-Wang (1996) and Projector Augmented-Wave Method. Then, we might examine the effects of substances absorbed on the surface of ice. (AU)