Molecular dynamics simulations of zeolites with a flexible matrix

• Grant number: 08/08871-2
• Support Opportunities: Scholarships in Brazil - Master
• Start date: March 01, 2009
• End date: February 28, 2011
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Tatiana Mello da Costa Faro
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Important physico-chemical properties of zeolites can be investigated theoretically using molecular dynamics (MD) simulation techniques. In this M.Sc. project, we propose to use MD simulations to investigate the dynamics of the faujasite crystalline frame and exchangeable, non-crystalographic, Na+ cations and to generate a mapping of the preferential cation locations with respect to the zeolitic frame. We plan to correlate the spectra of cations motions with experimental far infrared spectra available for these systems and further extend our method to other types of exchangeable cations that are of relevance to the catalytic cracking of crude oil.

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

FARO, Tatiana Mello da Costa. Molecular dynamics of zeolites with flexible framework. 2011. Master's Dissertation - Universidade Estadual de Campinas (UNICAMP). Instituto de Química Campinas, SP.