Structural and dynamical properties of ionic liquids: the influence of ion size disparity

The Journal of Chemical Physics
H V Spohr, G N Patey

Abstract

The influence of ion size disparity on structural and dynamical properties of ionic liquids is systematically investigated employing molecular dynamics simulations. Ion size ratios are varied over a realistic range (from 1:1 to 5:1) while holding other important molecular and system parameters fixed. In this way we isolate and identify effects that stem from size disparity alone. In strongly size disparate systems the larger species (cations in our model) tend to dominate the structure; the anion-anion distribution is largely determined by anion-cation correlations. The diffusion coefficients of both species increase, and the shear viscosity decreases with increasing size disparity. The influence of size disparity is strongest up to a size ratio of 3:1, then decreases, and by 5:1 both the diffusion coefficients and viscosity appear to be approaching limiting values. The conventional Stokes-Einstein expression for diffusion coefficients holds reasonably well for the cations but fails for the smaller anions as size disparity increases likely due to the neglect of strong anion-cation correlations. The electrical conductivity is not a simple monotonic function of size disparity; it first increases up to size ratios of 2:1, remains ...Continue Reading

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Citations

Apr 29, 2010·The Journal of Chemical Physics·Heidrun V Spohr, G N Patey
Mar 19, 2009·The Journal of Chemical Physics·H V Spohr, G N Patey
Jan 15, 2009·The Journal of Chemical Physics·M H KowsariBijan Najafi
Sep 8, 2011·The Journal of Chemical Physics·Sorin Bastea
Jun 25, 2010·The Journal of Chemical Physics·Heidrun V Spohr, G N Patey
Jun 5, 2014·The Journal of Physical Chemistry Letters·Vitaly V Chaban, Oleg V Prezhdo
Oct 26, 2011·The Journal of Physical Chemistry. B·Hemant K KashyapClaudio J Margulis
Aug 28, 2014·The Journal of Physical Chemistry. B·T C ChanK S Chan
Jun 25, 2013·The Journal of Physical Chemistry. B·Thomas M KollerAndreas P Fröba
Jul 18, 2015·Physical Chemistry Chemical Physics : PCCP·Laura Katharina Scarbath-EversStefan Zahn
Sep 22, 2017·Faraday Discussions·Sascha GehrkeBarbara Kirchner
Apr 21, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon N Butler, Florian Müller-Plathe
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·Sebastian B C LehmannBarbara Kirchner
Mar 30, 2012·Faraday Discussions·Kenneth R Harris, Mitsuhiro Kanakubo
Oct 12, 2018·The Journal of Chemical Physics·Hongduo LuJan Forsman
Sep 12, 2014·Physical Chemistry Chemical Physics : PCCP·Christopher D DaubFernando Bresme
Dec 25, 2016·The Journal of Chemical Physics·Hongduo LuJan Forsman
Jan 5, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hongduo LuJan Forsman
Jul 12, 2014·Physical Chemistry Chemical Physics : PCCP·Oldamur HollóczkiBarbara Kirchner
Jul 23, 2013·Physical Chemistry Chemical Physics : PCCP·Yoshikata Koga
Jan 15, 2011·Physical Review Letters·G C Ganzenmüller, G N Patey
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Frederik Philippi, Tom Welton
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carolina Cruz, Alina Ciach
Jun 21, 2012·The Journal of Physical Chemistry Letters·Vitaly V Chaban, Oleg V Prezhdo
Sep 14, 2021·Physical Chemistry Chemical Physics : PCCP·Sebastian Anila, Cherumuttathu H Suresh

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