Chemical Thermodynamics for Process Simulation

Gmehling, Jürgen; Kolbe, B.; Kleiber, Michał; Rarey, Jürgen

doi:10.1002/9783527809479

Cited by 170 publications

(312 citation statements)

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“…Notice that Equation (1) does not describe solid-solid transitions, which are not present in the systems herein studied. The influence of the heat capacity term tends to be very small in most systems [44,45], in particular if the temperature is not too far from the melting temperature of the pure compound. Moreover, the D m Cp value is not available for most compounds used in this work due to a variety of reasons, one of which is thermal decomposition, as is the case of choline chloride.…”

Section: Thermodynamic Frameworkmentioning

confidence: 99%

Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

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Larriba

Silva

et al. 2019

Fluid Phase Equilibria

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a b s t r a c tDeep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability, and have been subject to much research in the recent past. Currently, the discovery of new eutectic solvents is accomplished by experimentally measuring the eutectic point of random systems, often using choline chloride as a hydrogen bond acceptor. In this work, the eutectic temperatures of new choline chloride-based eutectic systems were experimentally assessed. These data, along with other previously reported in the literature, were used to evaluate a method based on COSMO-RS to predict the eutectic temperature of choline-chloride based mixtures. The predictive methodology herein developed allows for the quick scanning of a large matrix of systems in order to identify those more promising to be in the liquid state at a given temperature. To validate this method, the eutectic temperature of pharmaceutical drug mixtures was predicted and, then, assessed experimentally, showing that COSMO-RS is useful in the design of liquid drug-based formulations.

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Section: Thermodynamic Frameworkmentioning

confidence: 99%

Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

Abranches

Larriba

Silva

et al. 2019

Fluid Phase Equilibria

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“…Water activity coefficients of aqueous [DBNH][OAc] solutions were calculated using Equations (1) and (2). Gmehling et al [21] derived Equation (1) for the solubility of an organic solute in a solvent starting from the isofugacity condition. It can be used to estimate the activity coefficient of a sub-cooled liquid solvent as a function of the enthalpy of fusion, heat capacity difference between liquid and solid phase, and melting point of the solvent.…”

Section: Water Activity Coefficientmentioning

confidence: 99%

Freeze Concentration of Aqueous [DBNH][OAc] Ionic Liquid Solution

et al. 2020

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In the present work, freeze crystallization studies, as a novel concentration method for aqueous 1,5-diazabicyclo[4.3.0]non-5-enium acetate ([DBNH][OAc]) ionic liquid solution, were conducted. In order to find the appropriate temperature and composition range for freeze crystallization, the solid–liquid equilibrium of a binary [DBNH][OAc]–water compound system was investigated with differential scanning calorimetry (DSC). Results of this analysis showed that the melting temperature of the pure ionic liquid was 58 ℃, whereas the eutectic temperature of the binary compound system was found to be −73 ℃. The activity coefficient of water was determined based on the freezing point depression data obtained in this study. In this study, the lowest freezing point was −1.28 ℃ for the aqueous 6 wt.% [DBNH][OAc] solution. Ice crystal yield and distribution coefficient were obtained for two types of aqueous solutions (3 wt.% and 6 wt.% [DBNH][OAc]), and two freezing times (40 min and 60 min) were used as the main parameters to compare the two melt crystallization methods: static layer freeze and suspension freeze crystallization. Single-step suspension freeze crystallization resulted in higher ice crystal yields and higher ice purities when compared with the single-step static layer freeze crystallization. The distribution coefficient values obtained showed that the impurity ratios in ice and in the initial solution for suspension freeze crystallization were between 0.11 and 0.36, whereas for static layer freeze crystallization these were between 0.28 and 0.46. Consequently, suspension freeze crystallization is a more efficient low-energy separation method than layer freeze crystallization for the aqueous-ionic liquid solutions studied and, therefore, this technique can be applied as a concentration method for aqueous-ionic liquid solutions.

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“…The viscosity and thermal conductivity of n-butanol in liquid and vapor phases were modeled using the following [58]:…”

Section: Butanol As An Alternative Fuelmentioning

confidence: 99%

Influence of Injection Timing on Performance and Exhaust Emission of CI Engine Fuelled with Butanol-Diesel Using a 1D GT-Power Model

et al. 2019

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Injection timing variations have a significant effect on the performance and pollutant formation in diesel engines. Numerical study was conducted to investigate the impact of injection timing on engine performance and pollutants in a six-cylinder turbocharged diesel engine. Diesel fuel with different amounts (5%, 15%, and 25% by volume) of n-butanol was used. Simulations were performed at four distinct injection timings (5°, 10°, 20°, 25°CA bTDC) and two distinct loads of brake mean effective pressure (BMEP = 4.5 bar and 10.5 bar) at constant engine speed (1800 rpm) using the GT-Power computational simulation package. The primary objective of this research is to determine the optimum injection timing and optimum blending ratio for improved efficiencies and reduced emissions. Notable improvements in engine performance and pollutant trends were observed for butanol-diesel blends. The addition of butanol to diesel fuel has greatly diminished NOX and CO pollutants but it elevated HC and CO2 emissions. Retarded injection timing decreased NOX and CO2 pollutants while HC and CO2 emissions increased. The results also indicated that early injection timings (20°CA bTDC and 25°CA bTDC) lowered both CO2 and unburned hydrocarbon emissions. Moreover, advanced injection timing slightly improved brake thermal efficiency (BTE) for all engine loads. It is concluded that retarded injection timing, i.e., 10°CA bTDC demonstrated optimum results in terms of performance, combustion and emissions and among the fuels 15B showed good outcome with regard to BTE, higher heat release rate, and lower pollution of HC, CO, and NOx.

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Chemical Thermodynamics for Process Simulation

Abstract: 2 2.1 2.2 2.3 2.4 2.4.1 2.4.2 2.4.3 2.4.4 2.5 2.5.1 2.5.2 2.5.3 2.5.4

Cited by 170 publications

References 0 publications

Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

Freeze Concentration of Aqueous [DBNH][OAc] Ionic Liquid Solution

Influence of Injection Timing on Performance and Exhaust Emission of CI Engine Fuelled with Butanol-Diesel Using a 1D GT-Power Model

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