Utilization of theoretical methods for the study of the transit of hard cations and halogens through the cavities of cucurbiturils

• Grant number: 12/17044-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2013
• End date: July 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: Grégoire Jean-François Demets
• Grantee: Raphael Fernando Moral
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

The project suggests the utilization of theoretical methods to calculate the energy profiles of the transit of simple cations and halogens through the cavities of macrocycles such as cucurbituril. These data are essential in order to understand how the ion rejection process occurs in reverse osmosis membranes that contain these macrocycles. (AU)