Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide

Phase Equilibrium, Excess Enthalpies, and Densities of Binary Mixtures of Trimethylbutylammonium Bis(trifluoromethylsulfonyl)imide with Ethanol, 1-Propanol, and Dimethylformamide

(2014) Marjorie Massel et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Surface Tension of Organic Liquids Using the OPLS/AA Force Field

(2013) Rafael A. Zubillaga et al.   Journal of Chemical Theory and Computation

Excess Enthalpies of Mixing of Piperidinium Ionic Liquids with Short-Chain Alcohols: Measurements and PC-SAFT Modeling

(2013) Kamil Paduszyński et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Influence of Water on the Solubility of Carbon Dioxide in Imidazolium Based Ionic Liquids

(2013) Daniela Kerlé et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Probing Thermal Interactions of Ionic Liquids with Dimethyl Sulfoxide

(2012) Gitanjali Rai et al.   CHEMPHYSCHEM

Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids

(2012) Ioannis Skarmoutsos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

(2012) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Absorption of Carbon Dioxide, Nitrous Oxide, Ethane and Nitrogen by 1-Alkyl-3-methylimidazolium (Cnmim, n = 2,4,6) Tris(pentafluoroethyl)trifluorophosphate Ionic Liquids (eFAP)

(2012) D. Almantariotis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using Molecular Simulation to Understand the Structure of [C2C1im]+–Alkylsulfate Ionic Liquids: Bulk and Liquid–Vapor Interfaces

(2012) Xavier Paredes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling the Solubility of Carbon Dioxide in Imidazolium-Based Ionic Liquids with the PC-SAFT Equation of State

(2012) Yushu Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic Modeling of Ionic Liquid Systems: Development and Detailed Overview of Novel Methodology Based on the PC-SAFT

(2012) Kamil Paduszyński et al.   JOURNAL OF PHYSICAL CHEMISTRY B

20Years of the SAFT equation of state—Recent advances and challenges

(2011) Lourdes F. Vega et al.   FLUID PHASE EQUILIBRIA

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules

(2011) Jindal K. Shah et al.   JOURNAL OF CHEMICAL PHYSICS

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

Investigation on the Solubility of SO2and CO2in Imidazolium-Based Ionic Liquids Using NPT Monte Carlo Simulation

(2011) Ahmadreza. F. Ghobadi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide

(2011) Xiujuan Zhong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Measurement and Prediction of Vapor−Liquid Equilibrium of Aqueous 1-Ethyl-3-methylimidazolium-Based Ionic Liquid Systems

(2010) Luke D. Simoni et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Thermophysical Properties of Pure Ionic Liquids: Review of Present Situation

(2010) Santiago Aparicio et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Relative Permittivity of Dimethylsulfoxide andN,N-Dimethylformamide at Temperatures from (278 to 328) K and Pressures from (0.1 to 5) MPa†

(2010) Johannes Hunger et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Thermodynamic and Thermophysical Properties of Ionic Liquid + Water Systems

(2010) Lindsay E. Ficke et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Molecular simulation of ammonia absorption in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([emim][Tf2N])

(2009) Wei Shi et al.   AICHE JOURNAL

Nanoscale design to enable the revolution in renewable energy

(2009) Jason Baxter et al.   Energy & Environmental Science

Extension of the Elliott−Suresh−Donohue Equation of State to Dipolar Systems

(2009) Farzad Alavi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Absorption of CO2in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations

(2009) Xiaochun Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface Tension and Density of Pure Ionic Liquids and Some Binary Mixtures with 1-Propanol and 1-Butanol

(2008) Anna Wandschneider et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Solubility of Tetrafluoromethane in the Ionic Liquid [hmim][Tf2N]

(2008) Jacek Kumełan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Simulation and Regular Solution Theory Modeling of Pure and Mixed Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N])

(2008) Wei Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling and Understanding Closed-Loop Liquid−Liquid Immiscibility in Aqueous Solutions of Poly(ethylene glycol) Using the SAFT-VR Approach with Transferable Parameters

(2008) Gary N. I. Clark et al.   MACROMOLECULES

Journal club

(2008) Robin Rogers   NATURE

Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies

(2007) Hermann Weingärtner   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION