A5004059379- Ionic liquids properties and applications
- Phase Equilibria and Thermodynamics
- Electrochemical Analysis and Applications
- Thermodynamic properties of mixtures
- Catalysis and Oxidation Reactions
- CO2 Reduction Techniques and Catalysts
- Advanced Chemical Sensor Technologies
- Machine Learning in Materials Science
- Chemical and Physical Properties in Aqueous Solutions
- Carbon Dioxide Capture Technologies
- Spectroscopy and Quantum Chemical Studies
- Electrochemical sensors and biosensors
- Analytical Chemistry and Chromatography
- Extraction and Separation Processes
- Crystallization and Solubility Studies
- Surfactants and Colloidal Systems
- Membrane Separation Technologies
- Porphyrin and Phthalocyanine Chemistry
- Advanced Battery Materials and Technologies
- Protein Structure and Dynamics
- Water-Energy-Food Nexus Studies
- NMR spectroscopy and applications
- Carbon dioxide utilization in catalysis
- X-ray Diffraction in Crystallography
- Membrane Separation and Gas Transport
Oklahoma State University
2016-2025
Oklahoma State University Oklahoma City
2019-2025
Stillwater (Canada)
2019
University of Notre Dame
2002-2015
Johns Hopkins University
2008-2011
Universidade Nova de Lisboa
2010
Universidade do Porto
2010
University of Aveiro
2010
The Ohio State University
2007-2008
University of Cincinnati
2000
Experimental and molecular modeling studies are conducted to investigate the underlying mechanisms for high solubility of CO2 in imidazolium-based ionic liquids. absorption isotherms at 10, 25, 50 degrees C reported six different liquids formed by pairing three anions with two cations that differ only nature "acidic" site 2-position on imidazolium ring. Molecular dynamics simulations these paired hexafluorophosphate pure state mixed also described. Both experimental simulation results...
The discovery of materials that combine selectively, controllably, and reversibly with CO2 is a key challenge for realizing practical carbon capture from flue gas other point sources. We report the design ionic liquids (ILs) properties tailored to this separation problem. Atomistic simulations predict suitably substituted aprotic heterocyclic anions, or "AHAs," bind energies can be controlled over wide range suitable separations. Further, unlike all previously known CO2-binding ILs, AHA IL...
Ionic conductivity plays an important role in the application of ionic liquids as electrolytes next-generation batteries and electrochemical applications is often estimated using Nernst-Einstein formalism molecular simulation-based studies. The useful for dilute systems where ions do not interact with each other, restricting its applicability to solutions. However, this approximation fails concentrated solutions ion interactions become significant, which usually encountered pure liquids....
We report results from the first molecular simulation study of 1-n-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6], a widely studied ionic liquid. Monte Carlo simulations are carried out in isothermal–isobaric (NPT) ensemble to calculate molar volume, cohesive energy density, isothermal compressibility, cubic expansion coefficient and liquid structure as function temperature pressure. A united atom forcefield is developed using combination ab initio calculations literature...
Cassandra is an open source atomistic Monte Carlo software package that effective in simulating the thermodynamic properties of fluids and solids. The different features algorithms used are described, along with implementation details theoretical underpinnings to various methods used. Benchmark example calculations shown, information on how users can obtain contribute it provided. © 2017 Wiley Periodicals, Inc.
Current bottlenecks in the large-scale commercial use of many ionic liquids (ILs) include their high costs, low biodegradability, and often unknown toxicities. As a proactive effort to better understand molecular mechanisms liquid toxicities, work herein presents comprehensive simulation study on interactions 1-n-alkyl-3-methylimidazolium-based ILs with phosphatidylcholine (PC) lipid bilayer. We explore effects increasing alkyl chain length (n = 4, 8, 12) cation anion hydrophobicity Bulk...
Molecular dynamics simulations were performed for aqueous solutions of five ionic liquids (ILs): 1-ethyl-3-methylimidazolium ([C2mim]) bis(trifluoromethanesulfonyl) imide ([NTf2]), 1-n-butyl-3-methylimidazolium ([C4mim]) [NTf2], 1-n-hexyl-3-methylimidazolium ([C6mim]) [C2mim] ethylsulfate ([C2H5SO4]), and chloride (Cl) to determine whether the ions these ILs are associated at relatively high dilutions association is governed by hydrophobicity/hydrophilicity ILs. The adaptive biasing force...
Abstract Ionic liquids (ILs) are salts that remain liquid down to low temperatures and sometimes well below room temperature. ILs have been called “green solvents” because of their extraordinarily vapor pressure excellent solvation power, but ecotoxicology studies shown some exhibit greater toxicity than traditional solvents. A fundamental understanding the molecular mechanisms responsible for IL remains elusive. Here we show one mode on unicellular organisms is driven by swelling cell...
An ultrafast, continuous CO 2 capture process driven by moisture gradient and electric field with low energy consumption to concentrate from dilute sources.
The Henry's constants of water, carbon dioxide, ethane, ethene, methane, oxygen, and nitrogen are computed in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF(6)]) using test particle insertion expanded ensemble Monte Carlo methods. partial molar enthalpy entropy solvation also for oxygen. results from simulations compared against experimental data literature. In addition, accuracy precision two methods determining constant examined. Local organization around a...
By employing 1H NMR spectroscopy and molecular simulations, we provide an explanation for recent observations that the aqueous solubilities of ionic liquids exhibit salting-out to salting-in regimes upon addition distinct inorganic salt ions. Using a typical liquid [1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide], observed existence preferential specific interactions between low electrical charge density ("apolar moiety") parts cation salts. These priori unexpected become...
A simple and easily implemented Monte Carlo algorithm is described which enables configurational-bias sampling of molecules containing branch points rings with endocyclic exocyclic atoms. The method overcomes well-known problems associated sequential methods. “reservoir” or “library” fragments are generated known probability distributions dependent on stiff intramolecular degrees freedom. Configurational-bias moves assemble the into whole using energy remaining methods for generating...
We present an adaptable method to compute the solubility limit of solids by molecular simulation, which avoids difficulty reference state calculations. In this way, is highly molecules complex topology. Results are shown for calculations sodium chloride in water and light alcohols at atmospheric conditions. The pseudosupercritical path integration used calculate free energy solid gives results that good agreement with previous studies Einstein crystal. For solution phase calculations,...
Machine learning predictions indicate possibility for high ionic conductivity liquids.
Predicting ionic conductivity is crucial for developing efficient electrolytes energy storage and conversion other electrochemical applications. An accurate estimate of requires understanding complex ion–ion ion–solvent interactions governing the charge transport at molecular level. Molecular simulations can provide key insights into spatial temporal behavior electrolyte constituents. However, such depend on ability force fields to describe underlying phenomena. In this work, dynamics were...
Binary mixtures of ionic liquids with molecular solvents are gaining interest in electrochemical applications due to the improvement their performance over neat liquids. Dilution suitable can reduce viscosity and facilitate faster diffusion ions, thereby yielding substantially higher conductivity than that for a pure liquid. Although coefficients typically behave as monotonic functions concentration, often passes through peak value at an optimum molar ratio solvent The maximum is generally...
A considerable effort has been expended over the years to tune properties of ionic liquids (ILs) by designing cations, anions, and pendant groups on ions. simple effective approach altering ILs is formulating IL-IL mixtures. However, measurements such mixtures lag considerably behind those pure ILs. From a molecular simulation point view, binary IL have investigated using charge distributions ILs, which implicitly assumes that ions different polarizability do not influence local electronic...
Results of molecular dynamics simulations are reported in which the structure and reacted unreacted forms task-specific ionic liquid (TSIL) tetrabutylphosphonium 2-cyanopyrrolide were computed. This particular is one several newly discovered TSILs containing aprotic heterocyclic anions designed specifically for CO2 capture. The physical properties, structure, computed as a function extent reaction with CO2. Translational rotational showed little change upon CO2, sharp contrast to traditional...
Molecular dynamics and Gibbs ensemble Monte Carlo simulations were used to compute the self-diffusion coefficients solubilities of CO2, CH4, H2 in model membranes consisting slit pores with diameters 2 5 nm. Solubility selectivities, diffusion permselectivities CO2 for binary gas mixtures CO2/CH4 CO2/H2 also computed. The calculations repeated same filled ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim]+[Tf2N]−) bulk IL. IL system was as a supported...
The impact of mesoscale organization on dynamics and ion transport in binary ionic liquid mixtures is investigated by broad-band dielectric spectroscopy, dynamic-mechanical X-ray scattering, molecular simulations. are found to form distinct liquids with macroscopic properties that significantly deviate from weighted contributions the neat components. For instance, it shown morphologies can be tuned mixing enhance static permittivity resulting as high 100% relative This enhancement attributed...
Self-diffusion and related short-time dynamic structural properties were investigated for mixtures of carbon dioxide the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [bmim]+[Tf2N]− a broad range molar fractions at different temperatures. The studies performed by novel multinuclear pulsed field gradient (PFG) NMR technique, which combines advantages high magnetic (17.6 T) (up to 30 T/m), in combination with molecular dynamics simulations. In general,...
The knowledge of the mixture solubility and diffusivity gases in ionic liquids (ILs) is critical for design supported liquid membranes (SILMs). Because mixed gas solubilities diffusivities ILs are much more difficult to measure than pure properties, data typically used along with an ideal solubility/diffusivity assumption estimate permselectivities. It not clear, however, if assumptions valid. In this work, molecular dynamics (MD) Gibbs ensemble Monte Carlo (GEMC) simulations were compute...