Computational study of CO2 in polymer and ionic liquid

• Grant number: 13/15679-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date until: October 01, 2013
• End date until: September 30, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Leonardo José Amaral de Siqueira
• Grantee: Juan Samuel Lopes da Costa Fernandez
• Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil

Abstract

Carbon dioxide has been considered as a responsible molecule for the anthropogenic global warming. Several methods able of absorbing CO2 have been proposed or used. The usage of membranes as a capturing method of CO2 has been investigated due to its low price, ease of manufacturability, and safety. One kind of membrane that has been studied is formed by ionic liquid and poly(ethylene oxide), PEO, due to it greater selectivity for CO2 than neat ionic liquid. This project has as goal the investigation, by means of molecular dynamics simulations, of structural and dynamical properties as well as thermodynamics properties of absorbing CO2 systems composed by PEO and ionic liquid. Solvation Free Energy will be calculated in order to estimate the CO2 solubility capability of the studied systems. When possible, we will correlate structural and dynamical properties with thermodynamics in order to understand microscopically the solubility of CO2 in these materials. (AU)