Molecular Dynamics Simulations of Acidic Gases at Interface of Quaternary Ammonium Ionic Liquids

被引：28

作者：

Morganti, Juliana D. ^{[1
]}

Hoher, Karina ^{[1
]}

Ribeiro, Mauro C. C. ^{[2
]}

Ando, Romulo A. ^{[2
]}

Siqueira, Leonardo J. A. ^{[1
]}

机构：

[1] Univ Fed Sao Paulo, Inst Ciencias Ambientais Quim & Farmaceut, Dept Ciencias Exatas & Terra, Lab Mat Hibridos, BR-09913030 Diadema, SP, Brazil

[2] Univ Sao Paulo, Inst Quim, Lab Espect Mol, BR-05508000 Sao Paulo, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 38期

基金：

巴西圣保罗研究基金会;

关键词：

CO2; ABSORPTION; CARBON-DIOXIDE; SOLUBILITY; EFFICIENT; SOLVENTS; CAPTURE; BIS(TRIFLUOROMETHYLSULFONYL)IMIDE; ADSORPTION; MECHANISM; MEMBRANES;

D O I：

10.1021/jp505853k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Thermodynamics, structure, and dynamics of CO2 and SO2 absorption by ionic liquids based on the bis(trifluoromethylsulfonyl)-imide anion, [NTf2](-), and quaternary ammonium cations have been investigated by molecular dynamics (MD) simulations. The effect of ether-functionalized chains of different lengths in the ammonium cations is emphasized. Oxygen atoms of ether functions in the cation compete with oxygen atoms of anions for interactions with gas molecules. The mole fraction of SO2 is larger than CO2 in a given ionic liquid. The calculation of Gibbs free energy of solvation and profiles of potential of mean force across the gas-liquid interface provide a physical picture consistent with structural effects of gas absorption. The potential of mean force for the gas molecules at interface exhibits a minimum, which is about twice deeper for SO2 than CO2, with corresponding effect on residence times of gas molecules in different layers across the interface toward the bulk.

引用

页码：22012 / 22020

页数：9

共 50 条

[1] Solubility of CO2,CH4, C2H6, C2H4, O2, and N2 in 1-hexyl-3-methylpyridinium bis(trifluoromethylsulfonyl)imide:: Comparison to other ionic liquids
Anderson, Jessica L.
Dixon, Janeille K.
Brennecke, Joan F.
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2007, 40 (11) : 1208 - 1216
[2] The sulfur dioxide-1-butyl-3-methylimidazolium bromide interaction: Drastic changes in structural and physical properties
Ando, Romulo A.
Siqueira, Leonardo J. A.
Bazito, Fernanda C.
Torresi, Roberto M.
Santos, Paulo S.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (30) : 8717 - 8719
[3] What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids?
Annapureddy, Harsha V. R.
Kashyap, Hemant K.
De Biase, Pablo M.
Margulis, Claudio J.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (50) : 16838 - 16846
[4] Anthony JL, 2005, J PHYS CHEM B, V109, P6366, DOI 10.1021/jp0464041
[5] Improving CO2 selectivity in polymerized room-temperature ionic liquid gas separation membranes through incorporation of polar substituents
Bara, Jason E.
Gabriel, Christopher J.
Hatakeyama, Evan S.
Carlisle, Trevor K.
Lessmann, Sonja
Noble, Richard D.
Gin, Douglas L.
[J]. JOURNAL OF MEMBRANE SCIENCE, 2008, 321 (01) : 3 - 7
[6] Room-Temperature Ionic Liquids and Composite Materials: Platform Technologies for CO2 Capture
Bara, Jason E.
Camper, Dean E.
Gin, Douglas L.
Noble, Richard D.
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2010, 43 (01) : 152 - 159
[7] CO2 capture by a task-specific ionic liquid
Bates, ED
Mayton, RD
Ntai, I
Davis, JH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (06) : 926 - 927
[8] EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA
BENNETT, CH
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 22 (02) : 245 - 268
[9] Green processing using ionic liquids and CO2
Blanchard, LA
Hancu, D
Beckman, EJ
Brennecke, JF
[J]. NATURE, 1999, 399 (6731) : 28 - 29
[10] Molecular dynamics simulations of poly(ethylene oxide)/LiI melts. 1. Structural and conformational properties
Borodin, O
Smith, GD
[J]. MACROMOLECULES, 1998, 31 (23) : 8396 - 8406

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