Solution structure of propane and propene dissolved in the ionic liquid 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide from neutron diffraction with H/D substitution and empirical potential structure refinement modelling

Abstract

Solution structure of propane and propene dissolved in the ionic liquid 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide from neutron diffraction with H/D substitution and Empirical Potential Structure Refinement modelling. Molecular Physics.

Liquid Structure of Ionic Liquids with [NTf2]− Anions, Derived from Neutron Scattering

“…This distribution is due to the large size and charge delocalization of the [NTf 2 ] − anion, which has the effect of reducing the hydrogen bonding accepting ability of the anion, and thus the interaction with the ring hydrogens reduces, in contrast to smaller anions like chloride. 1 This first cation−anion contact distance centered at ∼6 Å, which presents as a broad peak in the RDF, has also been observed in neutron scattering studies of several ILs: 65 and in a series of [C n mim][PF 6 ] ILs, where n = 4, 6, and 8. 49 The latter publication shows retention of the cation−anion first shell with changing cation alkyl chain length.…”

“…The cation–anion contact distance (green curves in Figure ) is centered at ∼6 Å for all three ILs, similarly to the distances reported for other ILs ,,,– and irrespective of the size difference between [C 2 mim] + , [C 10 mim] + , and [P 666,14 ] + . Computational studies have been published on all three ILs: [P 666,14 ][NTf 2 ] was modeled by Parker et al, [C 2 mim][NTf 2 ] was studied by the groups of Fujii (MD) and Boero (DFT), and [C 10 mim][NTf 2 ] was studied by Lopes et al In all cases, the models were broadly similar to the neutron scattering results, but computational methods suggested the presence of a double peak for the first-shell correlation of the cation–anion: around 5 and 6 Å, attributed to cis and trans [NTf 2 ] − conformers.…”

Absorventes Emergentes para Separação de Gases

“…De maneira a explicar as diferenças de solubilidade do CO 2 e do CH 4 no DES ChCl:U (1:2), Huang et al [ Seria de grande interesse ter acesso às contribuições entálpicas e entrópicas da solvatação de ambos os gases numa seleção de DES, simulações de dinâmica molecular [52] e medidas experimentais de dispersão de neutrões [53], além de medidas de solubilidades com gases mistos. Estes resultados ajudariam a compreender melhor as interações com cada gás, os mecanismos de absorção e a influência da presença de contaminantes.…”