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analysis (9) 9
engineering, chemical (8) 8
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essigsäureethylester (2) 2
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AIChE Journal, ISSN 0001-1541, 09/2018, Volume 64, Issue 9, pp. 3443 - 3455
Journal Article
Chemical Engineering Science, ISSN 0009-2509, 04/2017, Volume 162, pp. 355 - 363
•COSMO-GC-IL method is proposed to predict σ-profiles and cavity volumes of ionic liquids.•Isomers of ionic liquids are completely distinguishable.•COSMO... 
Surface charge density profile (σ-profile) | Cavity volume | Computer-aided ionic liquid design (CAILD) | Molecular descriptor | CO2 | Surface charge density profile (sigma-profile) | MOLECULAR DESIGN | REFINEMENT | ENGINEERING, CHEMICAL | EXTRACTION | SOLVENTS | SAC | SYSTEMS | UNIFAC MODEL | Specific gravity | Analysis | Methods
Journal Article
Chemical Engineering and Processing - Process Intensification, ISSN 0255-2701, 03/2018, Volume 125, pp. 246 - 252
[Display omitted] •49 DESs were screened for extractive desulfurization of fuel via the COSMO-RS model.•TBPB:DMF(1:3) was screened as the best extractive... 
Extractive desulfurization | Deep eutectic solvent | COSMO-RS | Dibenzothiophene | σ-profile | OILS | ENERGY & FUELS | THIOPHENE | ENGINEERING, CHEMICAL | alpha-profile | DIESEL FUEL | HEPTANE | SEPARATION | IONIC LIQUIDS
Journal Article
Applied Mechanics and Materials, ISSN 1660-9336, 09/2014, Volume 625, pp. 448 - 453
a simulation study of molecule structuring, electrons density polarization (σ-profile) and Henry’s law constant (HLC) have been achieved for three of the dual... 
Dicationic ionic liquid | Cosmo-rs | Henry’s constant | σ-profile
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 12/2015, Volume 212, pp. 79 - 89
The ultrasonic speeds, refractive indices, and densities of binary mixtures dimethoxymethane+aliphatic alcohols (C1–C4) were determined. The excess quantities... 
Extended real associating solution model | Refractive index | σ-Profile | Conductor-like screening model | Ultrasonic speed | Density | Dimethoxymethane | Equipment and supplies | Hydrogen | Analysis | Fiber optics | Specific gravity
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 05/2019, Volume 282, pp. 292 - 302
A rapid and reliable method to predict the thermodynamic properties of ionic liquids (ILs) is important for both academic study and industrial application. In... 
Ionic liquids | IFC-COSMO | Ionic fragment | σ-Profile | VLE | VAPOR-LIQUID | PERFORMANCE | BINARY-SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | sigma-Profile | PHASE-EQUILIBRIUM | MIXTURES | REAL SOLVENTS | SAC | EXCESS-ENTHALPIES | ACTIVITY-COEFFICIENTS | SCREENING MODEL | Thermodynamics | Analysis | Methods
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 07/2019, Volume 285, pp. 38 - 46
Binary deep eutectic solvents (DESs) were computationally (in-silico) designed by combining three quaternary ammonium salts, namely tetramethylammonium... 
Hydrogen-bond acceptor | Deep eutectic solvent | COSMO-RS theory | Hydrogen-bond donor | σ-Profile | Physicochemical properties | Fukui indices | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | sigma-Profile | CHOLINE-CHLORIDE | SOLUBILITY | SEPARATION | DESS | Ethylene glycol | Urea | Hydrogen | Analysis | Bonds | Butanediol | Hydrogen bonding
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 12/2016, Volume 224, pp. 551 - 561
Densities ρ, and ultrasonic velocities, u of binary mixtures of pure dichloromethane (DCM) with methanol (Me-OH), ethanol (Et-OH), propan-1-ol (Pr-OH) and... 
COSMO-RS | Density | Molecular interactions | σ-Profile | ERAS model | THERMODYNAMIC PROPERTIES | REFRACTIVE-INDEXES | DIMETHOXYMETHANE | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | sigma-Profile | LIQUID MIXTURES | MODEL | DENSITIES | TEMPERATURE | FORMAMIDE | VISCOSITIES
Journal Article
Physics and Chemistry of Liquids, ISSN 0031-9104, 03/2017, Volume 55, Issue 2, pp. 264 - 275
Journal Article
AIChE Journal, ISSN 0001-1541, 12/2007, Volume 53, Issue 12, pp. 3231 - 3240
A new method for predicting the surface charge density distribution (σ profile) and cavity volume of molecules based on group contributions was developed. The... 
activity coefficient at infinite dilution | vapor‐liquid equilibrium | σ profile | COSMO‐RS | GC‐COSMO | Vapor-liquid equilibrium | COSMO-RS | Activity coefficient at infinite dilution | GC-COSMO | ENGINEERING, CHEMICAL | REAL SOLVENTS | MOLECULAR-ENERGIES | PERFORMANCE | EQUILIBRIUM | IMPLEMENTATION | sigma profile | SCREENING MODEL | vapor-liquid equilibrium
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 12/2018, Volume 477, pp. 12 - 18
In this work, three imidazolium-based ionic liquids (ILs) with different anions, namely 1-butyl-3-methylimidazolium chloride ([BMIM][Cl]),... 
Ionic liquids | NRTL model | Vapor-liquid equilibrium | σ-Profiles | Acetonitrile | Methanol | sigma-Profiles | CHEMISTRY, PHYSICAL | PREDICTION | ENGINEERING, CHEMICAL | 101.3 KPA | THERMODYNAMICS | SOLVENTS | EQUILIBRIUM | SYSTEMS | COSMO-RS | EXTRACTIVE DISTILLATION | Acetates | Analysis
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 06/2019, Volume 283, pp. 515 - 521
The separation of isopropyl acetate/methyl methacrylate and methanol azeotropes is very important for recycling resources and protecting the environment. Ionic... 
Liquid-liquid equilibrium | Isopropyl acetate | Ionic liquids | Methyl methacrylate | σ-Profiles | Methanol | Binary interaction parameters | Hydrogen | Analysis | Green technology | Sulfates | Sulfuric acid
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 12/2016, Volume 429, pp. 331 - 338
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 12/2017, Volume 454, pp. 91 - 98
Isobaric vapor-liquid equilibrium (VLE) data for the ternary systems of ethyl acetate + ethanol + 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]),... 
Ionic liquids | Ethyl acetate | NRTL model | Ethanol | σ-Profiles | Vapor liquid equilibrium | sigma-Profiles | SIGMA-PROFILE DATABASE | THERMODYNAMIC METHODS | CHEMISTRY, PHYSICAL | COSMO-RS METHOD | PREDICTION | ENGINEERING, CHEMICAL | THERMODYNAMICS | PHASE-BEHAVIOR | EQUILIBRIUM | 2-PROPANOL | EXTRACTIVE DISTILLATION | SELECTION | WATER | Alcohol | Esters | Alcohol, Denatured | Analysis
Journal Article
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