A5090444635- Ionic liquids properties and applications
- Phase Equilibria and Thermodynamics
- Electrochemical Analysis and Applications
- Thermodynamic properties of mixtures
- Catalysis and Oxidation Reactions
- Chemical Thermodynamics and Molecular Structure
- Chemical and Physical Properties in Aqueous Solutions
- Carbon Dioxide Capture Technologies
- Carbon dioxide utilization in catalysis
- Crystallization and Solubility Studies
- Advanced Chemical Sensor Technologies
- Inorganic and Organometallic Chemistry
- Analytical Chemistry and Chromatography
- Extraction and Separation Processes
- Surfactants and Colloidal Systems
- Analytical Chemistry and Sensors
- CO2 Reduction Techniques and Catalysts
- Various Chemistry Research Topics
- Lubricants and Their Additives
- Material Dynamics and Properties
- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Catalytic Processes in Materials Science
- Inorganic Fluorides and Related Compounds
- Metal-Organic Frameworks: Synthesis and Applications
École Normale Supérieure de Lyon
2018-2025
Laboratoire de Chimie
2018-2025
Université Claude Bernard Lyon 1
2008-2024
Centre National de la Recherche Scientifique
2015-2024
Institut de Chimie de Clermont-Ferrand
2010-2022
École d'Ingénieurs en Chimie et Sciences du Numérique
2008-2020
Lyon College
2020
Université Clermont Auvergne
2009-2018
Clermont Université
2010-2017
Laboratoire d'Informatique, de Modélisation et d'Optimisation des Systèmes
2015-2017
Nanometer-scale structuring in room-temperature ionic liquids is observed using molecular simulation. The studied belong to the 1-alkyl-3-methylimidazolium family with hexafluorophosphate or bis(trifluoromethanesulfonyl)amide as anions, [C(n)mim][PF(6)] [C(n)mim][(CF(3)SO(2))(2)N], respectively. They were represented, for first time a simulation study focusing on long-range structures, by an all-atom force field of AMBER/OPLS_AA containing parameters developed specifically these compounds....
A new force field for the molecular modeling of ionic liquids dialkylimidazolium cation family was constructed. The model is based on OPLS-AA/AMBER framework. Ab initio calculations were performed to obtain several terms in not yet defined literature. These include torsion energy profiles and distributions atomic charges that blend smoothly with OPLS-AA specification alkyl chains. Validation carried out by comparing simulated experimental data fourteen different salts, comprising three types...
A set of force field parameters is proposed for the molecular simulation ionic liquids containing anions trifluoromethylsufate and bis(trifluoromethylsulfonyl)imide, also known as triflate bistriflylimide, respectively. The new can be combined with existing fields cations in order to simulate common room-temperature liquids, such those dialkylimidazolium family, integrated OPLS-AA or similar fields. Ab initio quantum chemical calculations were employed obtain geometry, torsional energy...
Densities and viscosities were measured as a function of temperature for six ionic liquids (1-butyl-3-methylimidazolium hexafluorophosphate, 1-butyl-3-methylimidazolium tetrafluoroborate, bis(trifluoromethylsulfonyl)imide, 1-ethyl-3-methylimidazolium ethylsulfate butyltrimethylammonium bis(trifluoromethylsulfonyl)imide . The density the viscosity obtained using vibrating tube densimeter from Anton Paar rheometer Rheometrics Scientific at temperatures up to 393 K 388 with an accuracy 10−3 g...
This is the third set of parameters a force field for molecular simulation ionic liquids, developed within spirit OPLS-AA model and thus oriented toward calculation equilibrium thermodynamic structural properties. The parameter sets reported here concern cations alkylimidazolium, tetra-alkylphosphonium, N-alkylpyridinium, anions chloride, bromide, dicyanamide. built in stepwise manner that allows construction models an entire family cations, with alkyl side chains different length, example....
This is the fourth article of a series that describes parametrization force field for molecular simulation common ionic liquids within framework statistical mechanics. The was developed in spirit OPLS-AA model and thus oriented toward calculation equilibrium thermodynamic structural properties condensed (liquid) phase. ions modeled present paper are cations 1,2,3-trialkylimidazolium alkoxycarbonyl imidazolium families alkylsulfate alkylsulfonate anions. As previous publications, built...
The dissolution of microcrystalline cellulose in 1-butyl-3-methylimidazolium acetate [C4C1Im][OAc] was studied using a solid–liquid equilibrium method based on polarized-light optical microscopy from 30 to 100 °C. We found that could dissolve as much 25 wt% at temperatures below structure the composite phase obtained after cooling solution 16 analyzed by low angle X-ray diffraction showing absence cellulose, but depicting an extensive long range isotropic ordering. With aim improving ionic...
Abstract. We have studied the hydration of sulfuric acid – ammonia and dimethylamine clusters using quantum chemistry. calculated formation energies thermodynamics for one or molecule together with 1–2 0–5 water molecules. The results indicate that enhances addition to much more efficiently than when number molecules in cluster is either zero, greater two. Further hydrate distribution calculations reveal practically all dimethylamine-containing two-acid will remain unhydrated...
This article describes a 10-year cooperative effort between the U.S. National Institute of Standards and Technology (NIST) five major journals in field thermophysical thermochemical properties to improve quality published reports experimental data. The are Journal Chemical Engineering Data, Thermodynamics, Fluid Phase Equilibria, Thermochimica Acta, International Thermophysics. history this unique cooperation is outlined, together with an overview software tools procedures that have been...
The liquid-phase exfoliation of phosphorene, the two-dimensional derivative black phosphorus, in solvents dimethyl sulfoxide (DMSO), dimethylformamide (DMF), isopropyl alcohol, N-methyl-2-pyrrolidone, and N-cyclohexyl-2-pyrrolidone is investigated using three molecular-scale "computer experiments". We modeled solvent-phosphorene interactions an atomistic force field, based on ab initio calculations lattice dynamics, that accurately reproduces experimental mechanical properties. probed...
Water is a unique solvent that ubiquitous in biology and present variety of solutions, mixtures, materials settings. It therefore forms the basis for all molecular dynamics simulations biological phenomena, as well many chemical, industrial, investigations. Over years, water models have been developed, it remains challenge to find single model accurately reproduces experimental properties simultaneously. Here, we report comprehensive comparison structural dynamic 30 commonly used 3-point,...
A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs) and their mixtures with compounds is developed. This model derived from the widely used CL&P fixed-charge that describes most families ILs, in a form compatible OPLS-AA, one major fields organic compounds. Models ILs fixed, integer-ionic charges lead to pathologically slow dynamics, problem corrected when polarization effects are included explicitly. In proposed here, Drude-induced dipoles...
Abstract Porous ionic liquids are non‐volatile, versatile materials that associate porosity and fluidity. New porous liquids, based on the ZIF‐8 metal–organic framework phosphonium acetate or levulinate salts, were prepared show an increased capacity to absorb carbon dioxide at low pressures. suspensions liquid reversibly 103 % more per mass than pure 1 bar 303 K. We how rational combination of MOFs with can greatly enhance pressure CO 2 absorption, paving way towards a new generation...
The prediction of molar volumes and densities several ionic liquids has been achieved using a group contribution model as function temperature between (273 423) K at atmospheric pressure. It was observed that the calculation or could be performed "ideal" behavior mixtures liquids. This is based on observations Canongia Lopes et al. (J. Phys. Chem. B 2005, 109, 3519–3525) which showed this ideal independent allows volume given liquid to calculated by sum effective component ions. Using...
ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionORIGINAL ARTICLEThis notice is a correctionModeling Ionic Liquids Using Systematic All-Atom Force FieldJosé N. Canongia Lopes, Johnny Deschamps, and Agílio A. H. PáduaCite this: J. Phys. Chem. B 2004, 108, 30, 11250Publication Date (Web):June 12, 2004Publication History Published online12 June 2004Published inissue 1 July 2004https://pubs.acs.org/doi/10.1021/jp0476996https://doi.org/10.1021/jp0476996correctionACS PublicationsCopyright ©...
Neutron diffraction has been used to determine the liquid structure of 1,3-dimethylimidazolium bis{(trifluoromethyl)sulfonyl}amide ([dmim][NTf2]). Significantly smaller charge ordering is found in this compared with analogous chloride and hexafluorophosphate salts due diffuse density size [NTf2]- anion. This manifested a much larger cation−cation cation−anion separation an overlap shells. Comparison crystal reported by Holbrey et al. (Dalton Trans. 2004, 2267) indicates little correlation,...
It is proven in this work that it possible to significantly increase the carbon dioxide uptake by an ionic liquid relying on physical interactions only. The solubility and thermodynamics of solvation liquids 1-octyl-3-methylimidazolium bis[trifluoromethylsulfonyl]amide [C(8)mim][Ntf(2)], 1-decyl-3-methylimidazolium [C(10)mim][Ntf(2)], 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-methylimidazolium [C(8)H(4)F(13)mim][Ntf(2)] were determined experimentally between 298 343 K at pressures...
Porous liquids can be prepared from the dispersion metal-organic frameworks (MOFs) in ionic (ILs). 5 % of ZIF-8 a phosphonium-based liquid are capable absorbing reversibly up to 150 more nitrogen and 100 methane than pure liquid.
In this study, we have focused on binary mixtures composed of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)-imide, [C(4)C(1)im][Ntf(2)], and a selection six molecular components (acetonitrile, dichloromethane, methanol, 1-butanol, t-butanol, water) varying in polarity, size, isomerism. Two Kamlet-Taft parameters, the polarizability π* hydrogen bond acceptor β coefficient were determined by spectroscopic measurements. most cases, solvent power (dipolarity/polarizability) ionic...
In this article, the fifth of a series that describes parametrization force field for molecular simulation ionic liquids within framework statistical mechanics, we have modeled cations belonging to hydroxyethylimidazolium, dimethoxy-2-methylimidazolium, and fluoroalkylimidazolium families anions bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, fluoroalkylfluorophosphate families. The development field, created in spirit OPLS-AA model stepwise manner oriented toward calculation...