Research on ionic liquids

Our group was one of the first to use atomistic simulations to study ionic liquids. In 2002, we developed atomistic force fields for 1-n-butyl-3-methylimidaziolium hexafluorophosphate ([C4mim][PF6]) and computed pure liquid properties using both Monte Carlo and molecular dynamics. Since then, we have gone on to simulate about a dozen other systems, and have not only computed a range of pure component properties, but have also calculated mixture thermodynamic and transport properties. A description of some of this work can be found by following the links below.

Our approach starts from first principles quantum calculations, from which we derive a set of classical potential functions (“force field”) from which we can conduct atomistic simulations. Through statistical mechanical analysis of the trajectories, we can compute all the relevant physical properties of the system.

Past and Current Ionic Liquids Projects

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Thermodynamics and dynamical properties of ionic liquids
J. Shah, J. F. Brennecke, and E. J. Maginn, Thermodynamic Properties of the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo Simulations", Green Chemistry, 2002, 4, 112-118.

T. I. Morrow and E. J. Maginn, "Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate", Journal of Physical Chemistry B, 2002, 106, 12807-12813. DOI: 10.1021/jp0267003. Timothy I. Morrow, and Edward J. Maginn, correction to "Molecular Dynamics Study of the Ionic Liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate", Journal of Physical Chemistry B, 2003, 107, 9160. DOI: 10.1021/jp030754a;

Cesar Cadena, Qi. Zhao, Randall Q. Snurr and Edward J. Maginn, “Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids”, J. Physical Chemistry B., 2006, 110, 2821-2832.  DOI: 10.1021/jp056235

Cesar Cadena, Qi. Zhao, Randall Q. Snurr and Edward J. Maginn, “Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids”, J. Physical Chemistry B., 2006, 110, 2821-2832.  DOI: 10.1021/jp056235

C. Cadena and E. J. Maginn, "Molecular simulation study of some thermophysical and transport properties of triazolium-based ionic liquids", Journal of Physical Chemistry B, 2006, 110, 18026-18039. DOI 10.1021/jp0629036

Edward J. Maginn, “Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids”, invited article for Accounts of Chemical Research, 2007, 40, 1200-1207.

Saivenkataraman Jayaraman and Edward J. Maginn, “Computing the Melting Point and Thermodynamic Stability of the Orthorhombic and Monoclinic Polymorphs of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Chloride”, Journal of Chemical Physics, 2007, 127, 214504.

Wei Shi and Edward J. Maginn, “Atomistic Simulation of the Absorption of Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N])”, Journal of Physical Chemistry B, 2008, 112, 2045-2055.

Computing Infinite Dilution Activity Coefficients in Ionic Liquids
David M. Eike, Joan F. Brennecke and Edward J. Maginn, "Predicting Infinite-Dilution Activity Coefficients of Organic Solutes in Ionic Liquids", Industrial and Engineering Chemistry Research, 2004, 43, 1039-1048;

Jindal K. Shah and Edward J. Maginn, "A Monte Carlo Simulation Study of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Hexafluorophosphate: Liquid Structure, Volumetric Properties, and Infinite Dilution Solution Thermodynamics of CO2", Fluid Phase Equilibria, 2004, 222-223, 195-203;

Studies of gas solubility in ionic liquids
J. L. Anthony, E. J. Maginn and J. F. Brennecke, "Solubilities and Thermodynamic Properties of Gases in the Ionic Liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate", Journal of Physical Chemistry B., 2002, 106, 7315-7320. DOI: 10.1021/jp020631a

Cesar Cadena, Jennifer L. Anthony, Jindal K. Shah, Timothy I. Morrow, Joan F. Brennecke and Edward J. Maginn, "Why is CO2 So Soluble in Imidazolium-based Ionic Liquids?", Journal of the American Chemical Society, 2004, 126, 5300-5308. DOI: 10.1021/ja039615x;

Jennifer L. Anthony, Sudhir N.V.K. Aki, Edward J. Maginn, and Joan F. Brennecke, "Feasibility of Using Ionic Liquids for Carbon Dioxide Capture," International Journal of Environmental Technology and Management, 2004, 4, 105-115;

Jindal K. Shah and Edward J. Maginn, "A Monte Carlo Simulation Study of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Hexafluorophosphate: Liquid Structure, Volumetric Properties, and Infinite Dilution Solution Thermodynamics of CO2", Fluid Phase Equilibria, 2004, 222-223, 195-203.

J. K. Shah and E. J. Maginn, "Monte Carlo Simulations of Gas Solubility in the Ionic Liquid 1-n-butyl-3-methylimidazolium Hexafluorophosphate", Journal of Physical Chemistry B., 2005; 109, 10395-10405. DOI: 10.1021/jp0442089;

J. L. Anthony, J. L. Anderson, E. J. Maginn and J. F. Brennecke, "Anion Effects on Gas Solubility in Ionic Liquids", Journal of Physical Chemistry B., 2005; 109(13); 6366-6374.  
DOI: 10.1021/jp046404l

J. L. Anderson, J. K. Dixon, E. J. Maginn and J. F. Brenncke, "Measurement of SO2 solubility in ionic liquids", Journal of Physical Chemistry B, 2006, 110, 15059-15062.
DOI 10.1021/jp063547u

Computing the viscosity of ionic liquids
Manish S. Kelkar and Edward J. Maginn, "Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide As Studied by Atomistic Simulations", Journal of Physical Chemistry B, 2007, 111, 4867-4876. DOI: 10.1021/jp0686893

Molecular simulations of ionic liquid vaporization
Daniel Strasser, Fabien Goulay, Manish S. Kelkar, Edward J. Maginn and Stephen R. Leone, “Photoelectron Spectrum of Isolated Ion-Pairs in Ionic Liquid Vapor”, Journal of Physical Chemistry A, 2007, 111, 3191-3195. DOI: 10.1021/jp071323l;

Manish S. Kelkar and Edward J. Maginn, "Calculating the Enthalpy of Vaporization of Ionic Liquid Clusters", Journal of Physical Chemistry B, 2007, 111, 9424-9427. DOI: 10.1021/jp073253o

Predicting ionic liquid melting points and crystal polymorph stability via molecular simulation
D. M. Eike, J. F. Brennecke and E. J. Maginn, "Predicting Melting Points of Quaternary Ammonium Ionic Liquids", Green Chemistry, 2003, 5, 323-328.

Saivenkataraman Jayaraman and Edward J. Maginn, “Computing the Melting Point and Thermodynamic Stability of the Orthorhombic and Monoclinic Polymorphs of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Chloride”, Journal of Chemical Physics, 2007, 127, 214504.