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A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids

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What this work says

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inferred← citeshttps://doi.org/10.1007/s11465-022-0733-zopenalex-snapshot

Tribological mechanism of carbon group nanofluids on grinding interface under minimum quantity lubrication based on molecular dynamic simulation

inferred← citeshttps://doi.org/10.1007/s11705-020-2009-7openalex-snapshot

Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane

inferred← citeshttps://doi.org/10.1007/s12539-011-0111-8openalex-snapshot

The solvation structures of cellulose microfibrils in ionic liquids

inferred← citeshttps://doi.org/10.1007/s40544-021-0566-5openalex-snapshot

Ionic liquids on uncharged and charged surfaces: In situ microstructures and nanofriction

inferred← citeshttps://doi.org/10.1016/b978-0-12-802027-2.00003-0openalex-snapshot

Properties of Ionic Liquids

inferred← citeshttps://doi.org/10.1016/b978-0-12-820280-7.00013-9openalex-snapshot

Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents

inferred← citeshttps://doi.org/10.1016/b978-0-443-18526-7.00001-1openalex-snapshot

Interaction and interface of ionic liquids

inferred← citeshttps://doi.org/10.1016/b978-0-444-63257-9.00001-8openalex-snapshot

Properties and Green Aspects of Ionic Liquids

inferred← citeshttps://doi.org/10.1016/b978-1-63067-047-4.00005-2openalex-snapshot

Rational Design of Ionic Liquids for Lipid Processing

inferred← citeshttps://doi.org/10.1016/bs.arcc.2018.08.001openalex-snapshot

Ab Initio Molecular Dynamics Simulations of Ionic Liquids

inferred← citeshttps://doi.org/10.1016/j.apsusc.2019.07.060openalex-snapshot

Ionic liquid gated 2D-CAP membrane for highly efficient CO2/N2 and CO2/CH4 separation

inferred← citeshttps://doi.org/10.1016/j.biombioe.2024.107444openalex-snapshot

Design and synthesis of novel ionic liquids for the dissolution and separation of waste poly-cotton fabrics

inferred← citeshttps://doi.org/10.1016/j.carbon.2025.120571openalex-snapshot

Ionic liquid driven Refined functionalization of graphene oxide: An insight via combined experiments and theory

inferred← citeshttps://doi.org/10.1016/j.carbpol.2013.02.011openalex-snapshot

Effects of anionic structure on the dissolution of cellulose in ionic liquids revealed by molecular simulation

inferred← citeshttps://doi.org/10.1016/j.ccr.2026.217897openalex-snapshot

Framework revolution: metal-organic frameworks-assisted ion transport and interface design in solid-state electrolytes

inferred← citeshttps://doi.org/10.1016/j.ccst.2024.100279openalex-snapshot

Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level

inferred← citeshttps://doi.org/10.1016/j.cej.2020.126252openalex-snapshot

Effects of aromatics on ionic liquids for C4 alkylation reaction: Insights from scale-up experiment and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.cej.2021.129168openalex-snapshot

Molecular thermodynamic and dynamic insights into gas dehydration with imidazolium–based ionic liquids

inferred← citeshttps://doi.org/10.1016/j.cej.2023.145623openalex-snapshot

Spherical nano-graphite anode derived from electrochemical stripping for high performance Li-ion capacitors

inferred← citeshttps://doi.org/10.1016/j.cej.2024.151175openalex-snapshot

Diffusion coefficients during regenerated cellulose fibers formation using ionic liquids as solvents: Experimental investigation and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.ces.2015.10.003openalex-snapshot

Effects of ionic liquid dispersion in metal-organic frameworks and covalent organic frameworks on CO2 capture: A computational study

inferred← citeshttps://doi.org/10.1016/j.ces.2016.04.034openalex-snapshot

Monte Carlo simulations of phase equilibria and microstructure of thiophene/[Bmim][PF6]/CO2

inferred← citeshttps://doi.org/10.1016/j.ces.2018.03.002openalex-snapshot

Screening of imidazolium ionic liquids for the isobutane alkylation based on molecular dynamic simulation

inferred← citeshttps://doi.org/10.1016/j.ces.2018.07.025openalex-snapshot

Capture of CO2 in carbon nanotube bundles supported with room-temperature ionic liquids: A molecular simulation study

inferred← citeshttps://doi.org/10.1016/j.ces.2021.117382openalex-snapshot

Thermodynamic and molecular insights into gas drying with ionic liquid − based mixed absorbents

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2012.12.021openalex-snapshot

Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study

inferred← citeshttps://doi.org/10.1016/j.chemphys.2010.04.002openalex-snapshot

Using Monte Carlo simulation to compute osmotic coefficients of aqueous solutions of ionic liquids

inferred← citeshttps://doi.org/10.1016/j.chemphys.2010.06.011openalex-snapshot

Structure and dynamics of acetate anion-based ionic liquids from molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.02.029openalex-snapshot

DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole

inferred← citeshttps://doi.org/10.1016/j.chroma.2008.10.032openalex-snapshot

Partitioning behaviour of organic compounds between ionic liquids and supercritical fluids

inferred← citeshttps://doi.org/10.1016/j.cis.2025.103623openalex-snapshot

The role of surface material properties on the behavior of ionic liquids in nanoconfinement: A critical review and perspective of theory and simulations

inferred← citeshttps://doi.org/10.1016/j.compchemeng.2021.107523openalex-snapshot

Computer aided molecular design coupled with molecular dynamics as a novel approach to design new lubricants

inferred← citeshttps://doi.org/10.1016/j.comptc.2012.11.011openalex-snapshot

A comprehensive theoretical study of the hydrogen bonding interactions and microscopic solvation structures of a pyridyl-urea-based hydrogelator in aqueous solution

inferred← citeshttps://doi.org/10.1016/j.comptc.2014.12.021openalex-snapshot

Structures and hydrogen bonding investigation of 1,3-dimethylimidazolium methylsulfate and 1,3-dimethylimidazolium dimethylphosphate with theoretical methods

inferred← citeshttps://doi.org/10.1016/j.comptc.2017.04.001openalex-snapshot

Applying group functions to description of ionic liquids

inferred← citeshttps://doi.org/10.1016/j.cplett.2005.02.109openalex-snapshot

Molecular dynamics study of the ionic conductivity of 1-n-butyl-3-methylimidazolium salts as ionic liquids

inferred← citeshttps://doi.org/10.1016/j.cplett.2013.03.015openalex-snapshot

Molecular interactions between fullerene C60 and ionic liquids

inferred← citeshttps://doi.org/10.1016/j.cplett.2023.140387openalex-snapshot

Modelling shear thinning of Imidazolium-based ionic liquids

inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142295openalex-snapshot

Towards accurate modelling of 1 H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures

inferred← citeshttps://doi.org/10.1016/j.ensm.2021.05.026openalex-snapshot

EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as “tri-solvent-in-salt” electrolytes for high-performance supercapacitors operating at -70 °C

inferred← citeshttps://doi.org/10.1016/j.est.2025.117484openalex-snapshot

Investigation of knot-linker effects on charge storage in triangular COF supercapacitors: A molecular dynamics investigation

inferred← citeshttps://doi.org/10.1016/j.flatc.2026.101076openalex-snapshot

Enhancing CO2/CH4 separation with nanoconfined ionic liquids in MXene nanopores: A molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.fluid.2008.07.014openalex-snapshot

Molecular dynamics simulation of acyclic guanidinium-based ionic liquids

inferred← citeshttps://doi.org/10.1016/j.fluid.2009.06.004openalex-snapshot

Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids

inferred← citeshttps://doi.org/10.1016/j.fluid.2012.04.017openalex-snapshot

Viscosity prediction of ternary mixtures containing ILs using multi-layer perceptron artificial neural network

inferred← citeshttps://doi.org/10.1016/j.fluid.2012.06.009openalex-snapshot

The thermodynamic properties prediction of aqueous ionic liquid ([Emim][X]) solutions by Monte Carlo simulation

inferred← citeshttps://doi.org/10.1016/j.fluid.2013.07.038openalex-snapshot

Prediction of thermodynamic properties of pure ionic liquids through extended SAFT-BACK equation of state

inferred← citeshttps://doi.org/10.1016/j.fluid.2015.07.007openalex-snapshot

Monte Carlo simulations of water solubility in ionic liquids: A force field assessment

inferred← citeshttps://doi.org/10.1016/j.fluid.2016.05.006openalex-snapshot

Ion-pairing and aggregation of ionic liquid-neutralized polyoxometalate salts in aqueous solutions

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.02.079openalex-snapshot

Insight into the dual effect of water on lignin dissolution in ionic liquids

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.128124openalex-snapshot

Structure and properties variations of regenerated cellulose fibers induced by metal ion impurity

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.131204openalex-snapshot

Exploring hydrogen-bond structures in cellulose during regeneration with anti-solvent through two-dimensional correlation infrared spectroscopy

inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.05.002openalex-snapshot

Prediction of hydrogen storage in IL/COF composites based on high-throughput computational screening and machine learning

inferred← citeshttps://doi.org/10.1016/j.jfluchem.2006.10.016openalex-snapshot

Structural characteristics of alkylimidazolium-based salts containing fluoroanions

inferred← citeshttps://doi.org/10.1016/j.jiec.2019.08.014openalex-snapshot

Highly efficient and selective extraction of minor bioactive natural products using pure ionic liquids: Application to prenylated flavonoids in licorice

inferred← citeshttps://doi.org/10.1016/j.jiec.2025.04.013openalex-snapshot

Di-lithium terephthalate polymer solid electrolyte for Next-Generation All-Solid-State Batteries: Anionic trapper properties

inferred← citeshttps://doi.org/10.1016/j.jil.2022.100040openalex-snapshot

Molecular dynamics study of the ionic liquid 1-n-hexyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([ C6 C1 im][FAP]): Force field development and the effect of [FAP] − isomer content on properties

inferred← citeshttps://doi.org/10.1016/j.matt.2019.10.020openalex-snapshot

A Dynamic Gel with Reversible and Tunable Topological Networks and Performances

inferred← citeshttps://doi.org/10.1016/j.memsci.2020.118013openalex-snapshot

Ion-gated carbon molecular sieve gas separation membranes

inferred← citeshttps://doi.org/10.1016/j.memsci.2024.122766openalex-snapshot

Efficient separation of CO2/CH4 by covering ultrathin ionic liquid film on COF membrane

inferred← citeshttps://doi.org/10.1016/j.memsci.2025.123861openalex-snapshot

Enhancing helium separation by ionic-liquid-modulated nanoporous graphene oxide membrane

inferred← citeshttps://doi.org/10.1016/j.memsci.2026.125938openalex-snapshot

Enhanced CO2 separation via ionic liquids confined in sulfonic COF: Improved dispersion and tailored transport channels

inferred← citeshttps://doi.org/10.1016/j.molliq.2006.08.023openalex-snapshot

Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: Problems with classical simulation techniques

inferred← citeshttps://doi.org/10.1016/j.molliq.2006.08.055openalex-snapshot

Solvation of “big” spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1016/j.molliq.2006.12.015openalex-snapshot

Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law

inferred← citeshttps://doi.org/10.1016/j.molliq.2008.05.011openalex-snapshot

Liquid structure and conformation of a low-viscosity ionic liquid, N-methyl-N-propyl-pyrrolidinium bis(fluorosulfonyl) imide studied by high-energy X-ray scattering

inferred← citeshttps://doi.org/10.1016/j.molliq.2008.10.003openalex-snapshot

Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle X-ray scattering experiment and molecular dynamics simulations

inferred← citeshttps://doi.org/10.1016/j.molliq.2009.06.014openalex-snapshot

Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties

inferred← citeshttps://doi.org/10.1016/j.molliq.2009.07.001openalex-snapshot

Interaction of water diluted in 1-butyl-3-methyl imidazolium ionic liquids by vibrational spectroscopy modeling

inferred← citeshttps://doi.org/10.1016/j.molliq.2009.08.002openalex-snapshot

An improved model for the conductivity of room-temperature ionic liquids based on hole theory

inferred← citeshttps://doi.org/10.1016/j.molliq.2011.10.009openalex-snapshot

Molecular simulations of imidazolium-based ionic liquids with [l-lactate]− anion and the binary mixture of [bmim][l-lactate] and 1-octanol

inferred← citeshttps://doi.org/10.1016/j.molliq.2011.11.016openalex-snapshot

Molecular dynamics simulation studies of some new aspects of structural and dynamical properties of n-butyl formate at varying temperature

inferred← citeshttps://doi.org/10.1016/j.molliq.2013.02.004openalex-snapshot

Determination of the vapor–liquid equilibrium of ionic liquid 1-Butyl-3-Methylimidazolium Hexafluorophosphate using molecular simulations

inferred← citeshttps://doi.org/10.1016/j.molliq.2013.10.025openalex-snapshot

Asymmetric hydrogenation catalysis via ion-pairing in chiral ionic liquids

inferred← citeshttps://doi.org/10.1016/j.molliq.2013.12.019openalex-snapshot

Molecular investigation of SO2 gas absorption by ionic liquids: Effects of anion type

inferred← citeshttps://doi.org/10.1016/j.molliq.2014.12.045openalex-snapshot

Self-diffusion behaviors of ionic liquids by MD simulation based on united-atom force field introduced charge scaling by ab initio MO simulation

inferred← citeshttps://doi.org/10.1016/j.molliq.2015.01.003openalex-snapshot

Thermodynamic properties and microstructures of the mixture of N-butylpyridinium tetrafluoroborate with acetonitrile studied by molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molliq.2016.02.037openalex-snapshot

Intensification phenomenon of weak ionic interactions of 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid macro-dispersed in poly(methyl methacrylate): FTIR spectroscopic evidence

inferred← citeshttps://doi.org/10.1016/j.molliq.2016.11.004openalex-snapshot

Predicting physical properties (viscosity, density, and refractive index) of ternary systems containing 1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide, esters and alcohols at 298.15 K and atmospheric pressure, using rigorous classification techniques

inferred← citeshttps://doi.org/10.1016/j.molliq.2017.04.031openalex-snapshot

Molecular dynamics investigation of thermo-physical properties and hydrogen-bonds of 1-ethyl-3-methylimidazolium dimethylphosphate-water system

inferred← citeshttps://doi.org/10.1016/j.molliq.2017.06.083openalex-snapshot

Solvation free energy of solvation of biomass model cellobiose molecule: A molecular dynamics analysis

inferred← citeshttps://doi.org/10.1016/j.molliq.2017.07.094openalex-snapshot

Alkyl-imidazolium tetrafluoroborates: Vapor pressure, thermodynamics of vaporization, and enthalpies of formation

inferred← citeshttps://doi.org/10.1016/j.molliq.2017.08.114openalex-snapshot

Selective cation depletion from an ionic liquid droplet under an electric field

inferred← citeshttps://doi.org/10.1016/j.molliq.2017.09.031openalex-snapshot

Thermodynamic properties of the 1-butyl-3-methylimidazolium mesilate ionic liquid [C4mim][OMs] in condensed phase, using molecular simulations

inferred← citeshttps://doi.org/10.1016/j.molliq.2018.09.035openalex-snapshot

Viscosity calculation of 1‑ethyl‑3‑methyl‑imidazolium chloride ionic liquids based on three-body potential hydrogen bond model

inferred← citeshttps://doi.org/10.1016/j.molliq.2018.12.040openalex-snapshot

Experimental and theoretical assessment of the interactions of ionic liquids (ILs) with fluoridated compounds (HF, R-F) in organic medium

inferred← citeshttps://doi.org/10.1016/j.molliq.2018.12.094openalex-snapshot

A combined molecular dynamic simulation and experimental study of thermo-physical properties of the new synthesized amino acid-based ionic liquids

inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112879openalex-snapshot

The effect of ionic liquid on the structure of active site pocket and catalytic activity of a β-glucosidase from Halothermothrix orenii

inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115280openalex-snapshot

A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1 + ionic liquid 2 + water systems

inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115608openalex-snapshot

Interaction of volatile organic compounds acetone and toluene with room temperature ionic liquid at the bulk and the liquid-vacuum interface

inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116648openalex-snapshot

Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid

inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119119openalex-snapshot

Insight into CO2/CH4 separation performance in ionic liquids/polymer membrane from molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119148openalex-snapshot

Ionic-liquid-gated porous graphene membranes for efficient CO2/CH4 separation

inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120307openalex-snapshot

Disjoining pressure of room temperature ionic liquid in charged slit carbon nanopore: Molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121626openalex-snapshot

Evaporation thermodynamics of 1‐butyl‐3‐methylimidazolium tetrafluoroborate ionic liquid

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122654openalex-snapshot

Unraveling the Ag+ ion coordination and solvation thermodynamics in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123044openalex-snapshot

CO2/CH4 separation through monolayer nanoporous graphene oxide supported ionic liquid membrane

inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126191openalex-snapshot

Molecular insight into the dissolution-degradation process of cellulose bunch in ionic liquids

inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126315openalex-snapshot

Swelling and dissolution behaviors of cellulose in phosphate-based ionic liquids-H2O binary systems: In-situ observation and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127764openalex-snapshot

Snowflake pores enhance energy storage in hcb-COF supercapacitors: Molecular dynamics insights into shape-dependent charging

inferred← citeshttps://doi.org/10.1016/j.polymer.2023.126517openalex-snapshot

Understanding leaching of amylopectin from cellulose/amylopectin/[Bmim][Cl] blends during regeneration from water and aqueous ethanol using molecular dynamic simulations

inferred← citeshttps://doi.org/10.1016/j.scib.2023.08.042openalex-snapshot

Highly efficient zinc electrode prepared by electro-deposition in a salt-induced pre-phase separation region solution

inferred← citeshttps://doi.org/10.1016/j.seppur.2022.120736openalex-snapshot

Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.theochem.2007.09.009openalex-snapshot

Molecular dynamics simulation of the room-temperature ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate

inferred← citeshttps://doi.org/10.1016/j.theochem.2009.08.028openalex-snapshot

United-atom force field for [emim][lactate] and molecular simulation of mixture of [emim][lactate] and water

inferred← citeshttps://doi.org/10.1016/j.triboint.2026.112572openalex-snapshot

Atomistic mechanisms governing material removal and damage evolution in ELID grinding of Cronidur30 steel

inferred← citeshttps://doi.org/10.1016/s1004-9541(14)60006-9openalex-snapshot

Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.chemrev.2c00728openalex-snapshot

Theory and Simulations of Ionic Liquids in Nanoconfinement

inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00528openalex-snapshot

Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00776openalex-snapshot

Multiscale Studies on Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.4c03907openalex-snapshot

Computational Advances in Ionic-Liquid-Mediated Extractive Desulfurization of Fuel: A Minireview

inferred← citeshttps://doi.org/10.1021/acs.est.0c06232openalex-snapshot

Solar Desalination Using Thermally Responsive Ionic Liquids Regenerated with a Photonic Heater

inferred← citeshttps://doi.org/10.1021/acs.iecr.0c06014openalex-snapshot

Permeability of Vesicles for Imidazolium-Based Ionic Liquids in Aqueous Solution: A Molecular Dynamic Simulation Study

inferred← citeshttps://doi.org/10.1021/acs.iecr.1c04142openalex-snapshot

Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide

inferred← citeshttps://doi.org/10.1021/acs.iecr.2c01256openalex-snapshot

Molecular-Level Insights into Interfacial Interaction–Nanostructure Relationships of Imidazolium-Based Ionic Liquids around Carbon Nanotube Electrodes

inferred← citeshttps://doi.org/10.1021/acs.iecr.3c01450openalex-snapshot

Insight into the Factors for Separation of Lignin and Cellulose by Ionic Liquids Based on Molecular Simulation

inferred← citeshttps://doi.org/10.1021/acs.iecr.3c03750openalex-snapshot

QSPR Models Based on Multiple Linear Regression and Back-Propagation Artificial Neural Network for Predicting Electrical Conductivity of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.iecr.4c03545openalex-snapshot

Shear Viscosity of Short-Chain Imidazolium Ionic Liquids from Equilibrium and Nonequilibrium Molecular Dynamics: Atomistic and Coarse-Grained Levels

inferred← citeshttps://doi.org/10.1021/acs.iecr.5b00415openalex-snapshot

Influence of Microstructure and Interaction on Viscosity of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.iecr.5b01807openalex-snapshot

SO2-Induced Variations in the Viscosity of Ionic Liquids Investigated by in Situ Fourier Transform Infrared Spectroscopy and Simulation Calculations

inferred← citeshttps://doi.org/10.1021/acs.iecr.5b03199openalex-snapshot

Biodegradable Ionic Liquids: Effects of Temperature, Alkyl Side-Chain Length, and Anion on the Thermodynamic Properties and Interaction Energies As Determined by Molecular Dynamics Simulations Coupled with ab Initio Calculations

inferred← citeshttps://doi.org/10.1021/acs.iecr.7b00694openalex-snapshot

Controllable Preparation of Nanoscale Metal–Organic Frameworks by Ionic Liquid Microemulsions

inferred← citeshttps://doi.org/10.1021/acs.iecr.8b02073openalex-snapshot

Effect of Anionic Structure on the LCST Phase Behavior of Phosphonium Ionic Liquids in Water

inferred← citeshttps://doi.org/10.1021/acs.iecr.8b03665openalex-snapshot

Developing a Coarse-Grained Model for 1-Alkyl-3-methyl-imidazolium Chloride Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.iecr.8b04929openalex-snapshot

Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation

inferred← citeshttps://doi.org/10.1021/acs.iecr.8b06100openalex-snapshot

Separation Efficiency of CO2 in Ionic Liquids/Poly(vinylidene fluoride) Composite Membrane: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.iecr.9b03369openalex-snapshot

Effects of the Water Content on the Transport Properties of Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.jced.5b00658openalex-snapshot

Effect of Alkyl Chain Branching on Physicochemical Properties of Imidazolium-Based Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.jced.6c00404openalex-snapshot

Thermophysical Properties of [EMIM][BF4] and [EMIM][EtSO4] Mixtures with Molecular Solvents from a Charge-Transfer-Informed Force Field

inferred← citeshttps://doi.org/10.1021/acs.jced.9b00050openalex-snapshot

Extension of TEAM Force-Field Database to Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00885openalex-snapshot

Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory

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