Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-methylimidazolium Nitrate

The Journal of Physical Chemistry. B
Mohammad H Kowsari, S Mohammad Torabi

Abstract

Considering the growing number of applications of the aqueous ionic liquids (ILs), atomistic molecular dynamics (MD) simulations were used to probe the effect of water molar fraction, xw, ranging from 0.00 to 0.90, on the nanoscale local structure of 1-butyl-3-methylimidazolium nitrate, [bmim][NO3], IL. The results prove that, with water addition, the cation-anion, cation-cation, and anion-anion structural correlations are weakened, while strong anion-water and unconventional cation-water hydrogen bonds are formed in the solutions. Water molecules were detected as bridges between nitrate anions, and the water cluster size distribution at different xw's was investigated. Simulation shows a similar pattern of probability densities for water and anion around the acidic hydrogen atoms of the reference cation ring, while both species move away from the cation butyl chain. Increasing the water concentration to xw = 0.90 causes decreasing of the local arrangement of the nearest-neighboring cations, because of the weakening of cation-cation π-π stacking. In addition, this dilution reduces the probability of the in-plane cation-anion conformation, disrupts both the polar ionic network and nonpolar domains, and diminishes the nanoaggrega...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Feb 24, 2001·Nature·A M Klibanov
Feb 24, 2006·The Journal of Physical Chemistry. B·José N A Canongia Lopes, Agílio A H Pádua
Jul 21, 2006·The Journal of Physical Chemistry. B·Jindal K Shah, Edward J Maginn
Dec 1, 2006·The Journal of Physical Chemistry. B·Yong WangShijun Han
Mar 29, 2007·The Journal of Physical Chemistry. B·Wei JiangGregory A Voth
Dec 25, 2007·The Journal of Chemical Physics·C SchröderO Steinhauser
Dec 17, 2008·The Journal of Chemical Physics·M H KowsariBijan Najafi
Jan 15, 2009·The Journal of Chemical Physics·M H KowsariBijan Najafi
Jul 25, 2009·Nature Materials·Michel ArmandBruno Scrosati
Nov 10, 2009·The Journal of Chemical Physics·G NeumayrO Steinhauser
Mar 31, 2011·Chemical Communications : Chem Comm·B L BhargavaMichael L Klein
Apr 8, 2011·Chemical Reviews·Jason P Hallett, Tom Welton
May 13, 2011·The Journal of Physical Chemistry. B·Trinidad Méndez-MoralesLuis M Varela
Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner
Jan 10, 2012·The Journal of Physical Chemistry. B·Adam L SturlaugsonMichael D Fayer
Jan 31, 2012·Physical Chemistry Chemical Physics : PCCP·Christian Schröder
Jun 12, 2012·Chemical Communications : Chem Comm·Yuki Kohno, Hiroyuki Ohno
Sep 7, 2013·The Journal of Chemical Physics·Henry WeberBarbara Kirchner
Nov 1, 2013·The Journal of Physical Chemistry. B·Adam L SturlaugsonMichael D Fayer
Apr 30, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Carlos E S BernardesJosé N Canongia Lopes
Jun 20, 2015·The Journal of Physical Chemistry. B·Stella D NickersonLenore L Dai
Jun 23, 2015·The Journal of Physical Chemistry. B·Debostuti Ghoshdastidar, Sanjib Senapati
Oct 20, 2015·The Journal of Physical Chemistry. B·Paola D'AngeloValentina Migliorati
Mar 8, 2016·Journal of Chemical Technology and Biotechnology·Hua Zhao
Jul 23, 2016·The Journal of Physical Chemistry. B·David L MinnickAaron M Scurto
Dec 13, 2016·International Journal of Biological Macromolecules·Awanish KumarPannuru Venkatesu
Jan 12, 2017·Physical Chemistry Chemical Physics : PCCP·G W DriverP-O Westlund
Jan 20, 2017·Journal of Computational Chemistry·Carlos E S Bernardes
Jan 27, 2017·Chemical Reviews·Ksenia S EgorovaValentine P Ananikov
Feb 9, 2017·Topics in Current Chemistry·Christian Schröder
Mar 10, 2017·Soft Matter·Akhil Pratap SinghSanjib Senapati
Mar 28, 2017·Biotechnology for Biofuels·Jose A Perez-PimientaBlake A Simmons
Aug 5, 2017·The Journal of Physical Chemistry. B·J M Vicent-LunaJ A Anta

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Jan 27, 2021·The Journal of Physical Chemistry. B·Tsun-Mei Chang, Stephanie E Billeck

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