Search Results - "Maginn, Edward J"

Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study by Zhang, Yong, Maginn, Edward J

“…Self-diffusivities as a function of temperature were computed for 29 different ionic liquids (ILs) covering a wide variety of cation and anion classes. Ideal…”
Get full text

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method by Zhang, Yong, Otani, Akihito, Maginn, Edward J

“…Equilibrium molecular dynamics is often used in conjunction with a Green–Kubo integral of the pressure tensor autocorrelation function to compute the shear…”
Get full text

Deep Eutectic Solvents: A Review of Fundamentals and Applications by Hansen, Benworth B, Spittle, Stephanie, Chen, Brian, Poe, Derrick, Zhang, Yong, Klein, Jeffrey M, Horton, Alexandre, Adhikari, Laxmi, Zelovich, Tamar, Doherty, Brian W, Gurkan, Burcu, Maginn, Edward J, Ragauskas, Arthur, Dadmun, Mark, Zawodzinski, Thomas A, Baker, Gary A, Tuckerman, Mark E, Savinell, Robert F, Sangoro, Joshua R

“…Deep eutectic solvents (DESs) are an emerging class of mixtures characterized by significant depressions in melting points compared to those of the neat…”
Get full text

Atomistic Simulation of the Thermodynamic and Transport Properties of Ionic Liquids by Maginn, Edward J

“…Atomistic simulations have emerged in recent years as an important compliment to experiment for understanding how the properties of ionic liquids are…”
Get full text

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids by Zhang, Yong, Maginn, Edward J

“…The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium…”
Get full text

Role of Molecular Modeling in the Development of CO2–Reactive Ionic Liquids by Sheridan, Quintin R, Schneider, William F, Maginn, Edward J

“…Ionic liquids (ILs) have gained considerable attention in recent years as CO2-reactive solvents that could be used to improve the economic efficiency of…”
Get full text

Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N] by Shi, Wei, Maginn, Edward J.

“…The solubility of water and carbon dioxide in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]) is computed using…”
Get full text

Functionalized Phosphonium Cations Enable Zinc Metal Reversibility in Aqueous Electrolytes by Ma, Lin, Pollard, Travis P., Zhang, Yong, Schroeder, Marshall A., Ding, Michael S., Cresce, Arthur V., Sun, Ruimin, Baker, David R., Helms, Brett A., Maginn, Edward J., Wang, Chunsheng, Borodin, Oleg, Xu, Kang

“…Aqueous rechargeable zinc metal batteries promise attractive advantages including safety, high volumetric energy density, and low cost; however, such benefits…”
Get full text

Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents by Spittle, Stephanie, Poe, Derrick, Doherty, Brian, Kolodziej, Charles, Heroux, Luke, Haque, Md Ashraful, Squire, Henry, Cosby, Tyler, Zhang, Yong, Fraenza, Carla, Bhattacharyya, Sahana, Tyagi, Madhusudan, Peng, Jing, Elgammal, Ramez A., Zawodzinski, Thomas, Tuckerman, Mark, Greenbaum, Steve, Gurkan, Burcu, Burda, Clemens, Dadmun, Mark, Maginn, Edward J., Sangoro, Joshua

“…Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are potentially scalable, easy to prepare and functionalize for many…”
Get full text

Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid–Lithium Salt Electrolytes by Huang, Qianwen, Lourenço, Tuanan C, Costa, Luciano T, Zhang, Yong, Maginn, Edward J, Gurkan, Burcu

“…The structural and dynamical changes in the solvation shell surrounding Li+ in a multianion environment are studied by Raman spectroscopy and molecular…”
Get full text

Continuous Fractional Component Monte Carlo:  An Adaptive Biasing Method for Open System Atomistic Simulations by Shi, Wei, Maginn, Edward J

“…A new open system Monte Carlo procedure designed to overcome difficulties with insertion and deletion of molecules is introduced. The method utilizes gradual…”
Get full text

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 by Kelkar, Manish S, Maginn, Edward J

“…Atomistic simulations are conducted to examine the dependence of the viscosity of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on temperature…”
Get full text

A Force Field for 3,3,3-Fluoro-1-propenes, Including HFO-1234yf by Raabe, Gabriele, Maginn, Edward J

“…The European Union (EU) legislation 2006/40/EC bans from January 2011 the cooperative marketing of new car types that use refrigerants in their heating,…”
Get full text

Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move by Shi, Wei, Maginn, Edward J

“…The continuous fractional component Monte Carlo (CFC MC) move (J Chem Theory Comput, 2007, 3, 1451) is extended to the Gibbs ensemble. The algorithm is…”
Get full text

Molecular mechanisms of ionic liquid cytotoxicity probed by an integrated experimental and computational approach by Yoo, Brian, Jing, Benxin, Jones, Stuart E., Lamberti, Gary A., Zhu, Yingxi, Shah, Jindal K., Maginn, Edward J.

“…Ionic liquids (ILs) are salts that remain liquid down to low temperatures and sometimes well below room temperature. ILs have been called “green solvents”…”
Get full text

Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids by Zhang, Yong, Xue, Lianjie, Khabaz, Fardin, Doerfler, Rose, Quitevis, Edward L, Khare, Rajesh, Maginn, Edward J

“…A series of branched ionic liquids (ILs) based on the 1-(iso-alkyl)-3-methylimidazolium cation from 1-(1-methylethyl)-3-methylimidazolium bistriflimide to…”
Get full text

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data by Verevkin, Sergey P., Zaitsau, Dzmitry H., Emel’yanenko, Vladimir N., Yermalayeu, Andrei V., Schick, Christoph, Liu, Hongjun, Maginn, Edward J., Bulut, Safak, Krossing, Ingo, Kalb, Roland

“…Vaporization enthalpy of an ionic liquid (IL) is a key physical property for applications of ILs as thermofluids and also is useful in developing liquid state…”
Get full text

Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents by Zhang, Yushan, Zhang, Yong, McCready, Mark J, Maginn, Edward J

“…The performance of the general AMBER force field (GAFF) was evaluated by computing the density (ρ), dielectric constant (ε), viscosity (η), and enthalpy of…”
Get full text

Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids by Cadena, Cesar, Maginn, Edward J

“…Results of a molecular dynamics study of several triazolium-based ionic liquids are reported. Triazolium cations include 1,2,4-triazolium, 1,2,3-triazolium,…”
Get full text

Molecular Dynamics Simulations of CO2 at an Ionic Liquid Interface: Adsorption, Ordering, and Interfacial Crossing by Perez-Blanco, Marcos E, Maginn, Edward J

“…The ionic liquid−CO2 system is of interest because ionic liquids have potential to be used for CO2 capture. Using classical molecular dynamics simulations, the…”
Get full text