| No. Registro | 002881534 |
| Tipo de material | ARTIGO DE PERIODICO - INTERNACIONAL |
| Cód. publicação |  10.1063/1.5019431 DOI |
| Entrada Principal | Cardoso, Piercarlo Fortunato (*) NAC Brasil |
| Título | Molecular dynamics simulations of polyethers and a quaternary ammonium ionic liquid as ’CO IND. 2’ absorbers. |
| Imprenta | Melville, 2018. |
| Descrição | p. 1-9. |
| Idioma | Inglês |
| Nota | Disponível em: <http://dx.doi.org/10.1063/1.5019431>. Acesso em: 19 abr. 2018 |
| Nota Local | 2,965 IQ012 |
| Assunto | LÍQUIDOS IÔNICOS |
| | AMÔNIA |
| Autor Secundário | Fernandez, Juan S. L. C (*) NAC Universidade Federal de São Paulo/UNIFESP – Instituto de Ciências Ambientais, Químicas e Farmacêuticas, Laboratório de Materiais Híbridos, Departamento de Ciências Exatas e da Terra, Diadema, SP, Brasil Brasil |
| | Lepre, Luiz Fernando (*) |
| | Ando, Rômulo Augusto https://orcid.org/0000-0002-3872-8094 |
| | Gomes, Margarida F. Costa (*) INT Université Clermont Auvergne/UCA – Institut de Chimie de Clermont Ferrand/ICCF, Centre National de la Recherche scientifique/CNRS, Clermont Rerrand, France França |
| | Siqueira, Leonardo José Amaral de (*) NAC Universidade Federal de São Paulo/UNIFESP – Instituto de Ciências Ambientais, Químicas e Farmacêuticas, Laboratório de Materiais Híbridos, Departamento de Ciências Exatas e da Terra, Diadema, SP, Brasil Brasil |
| Fonte | In: Journal of Chemical Physics, Melville, v. 148, n. 13, p. 1-9 art. 134908, 2018, ISSN: 0021-9606 |
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| Resumo/Outros | The properties of mixtures of butyltrimethylammonium bis(trifluoromethylsulfonyl)imide, [’N IND. 4111’][’NTf IND. 2’], with poly(ethyleneglycol) dimethyl ether, PEO, were described as a function of PEO chain size by molecular dynamics simulations. Both PEO chain size and mixture composition revealed to play a significant role in determining the structure and the dynamics of the fluids. The remarkably higher viscosity observed for mixtures composed by 0.25 mole fraction of PEO was attributed to the increase in the gauche population of OCCO dihedral of the polyether of longer chains. The negative solvation enthalpy (’Δ IND. sol’H < 0) and entropy (’Δ IND. sol’S < 0) revealed a favorable CO2 absorption by the neat and mixture systems. The ’CO IND. 2’ absorption was higher in neat PEO, particularly considering longer chains. The gas solubility in the mixtures presented intermediate values in comparison to the neat PEO and neat ionic liquid. The ’CO IND. 2’ solutions had their structures discussed in the light of the calculated radial and spatial distribution functions |
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| Unidade USP | IQ -- INST DE QUÍMICA |
