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Computational study of CO2 in polymer and ionic liquid

Grant number: 13/15679-9
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): October 01, 2013
Effective date (End): 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
Home 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)