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Molecular Dynamics of gaseous mixture at the interface of ionic gels

Grant number: 14/08487-9
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): July 01, 2014
Effective date (End): June 30, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Leonardo José Amaral de Siqueira
Grantee:Piercarlo Fortunato Cardoso
Home Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil


The acidic gases carbon dioxide, CO2, and sulfur dioxide, SO2, have received great attention due to their harmfull effects to the environment. On one hand, the emition of CO2 due to human activity has been considered as responsable for the global warming. On the other, the emittion of SO2, among other gases, provokes the acidic rain. Several methods able of absorbing these gases has been proposed and/or already used. The use of membranes as a capturing method has been considered due to issues like low cost, ease manufacturing, and safety. One kind of material for membrane that has been investigated is the one obtained by the mixture of a triblock polymer and ionic liquid. It has been proved that such material is able of absorbing selectively CO2, in a mixture of N2, CH4 and CO2 gases. In this project, we aim the investigation by means of molecular dynamics simulations of materials for membrane, comprised by mixtures of polymer and ionic liquids. We will focus on the characterization of the material structure and thermodynamics properties that can be linked with gas absortion ability.

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