This is a brief movie showing CO2 diffusing into the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide. Marcos Perez-Blanco performed the simulations and Kristina Firse helped with the visualization. Read more about this work in Marcos Perez-Blanco and Edward J. Maginn, “Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface”, Journal of Physical Chemistry B, 2011, 115, 10488-10499 and Marcos Perez-Blanco and Edward J. Maginn, “Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering and Interfacial Crossing”, Journal of Physical Chemistry B (cover article), 2010, 36, 11827.
Funding provided by the Department of Energy (DE-FC26-07NT43091) and (DE-AR0000119).
This movie shows how one can compute the shear viscosity of a fluid using the reverse nonequilibrium molecular dynamics method. In this movie, the viscosity of an ionic liquid is computed by Marcos Perez-Blanco. Read more about these methods in the following papers: Craig M. Tenney and Edward J. Maginn, “Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics”, Journal of Chemical Physics, 2010, 132, 014103; Saivenkataraman Jayaraman, Aidan P. Thompson, Anatole von Lilienfeld, and Edward J. Maginn, “Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts”, Industrial and Engineering Chemistry Research, 2010, 49, 559-571; 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(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations”, Journal of Physical Chemistry B, 2007, 111, 4867-4876.
Visualization support provided by Kristina Davis. Funding provided by the Department of Energy (DE-FC26-07NT43091) and (DE-AR0000119).