An analytical method of predicting Lee-Kesler-Plöcker equation-of-state binary interaction coefficients

Labinov, Solomon D.; Sand, J.R.

doi:10.1007/bf02083548

Cited by 17 publications

(11 citation statements)

References 9 publications

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“…Δ T b M , Δ T M , ΔP C , ΔV M represent the contribution of group of atoms in the molecule to their boiling point (K), critical temperature (K), critical pressure (bar), and critical molar volume (cm 3 /mol), respectively. After the prediction of critical properties of HBD and HBA, the Lee-Kesler mixing rule was used to estimate the critical properties of DESs. The equations used are as follows; where And where T C M (K), P C M (bar), V C M (cm 3 /mol) represent the critical temperature pressure and volume of DESs, respectively.…”

Section: Modeling Of Co2 Absorptionmentioning

confidence: 99%

“…ω M and k ij represent the acentric factor and binary interaction parameter of DESs. The value of k ij range from 1.0 to 1.3 for mixture of nonpolar substances and for polar substances value ranges from 0.95 to 1.06 . In the present study, because of the absence of any experimental data, the k ij value is assumed to be unity for all calculations.…”

Section: Modeling Of Co2 Absorptionmentioning

confidence: 99%

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Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents

et al. 2018

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Anthropogenic CO 2 emissions into the atmosphere are responsible for the global warming, therefore, it is essential to reduce these emissions at the source. Recently, deep eutectic solvents (DESs) have shown great potential to absorb the CO 2 . In the current study, 15 different types of amine-and glycol-based deep eutectic solvents were synthesized and investigated for CO 2 absorption. In general, aminebased solvents have shown higher CO 2 absorption as compared to glycol based solvents. In particular, the highest CO 2 absorption was observed for the tetrabutyl ammonium bromide and methyldiethanol amine (TBAB/4MDEA) system having a CO 2 solubility of 0.29 (mol CO 2 /mol solvent) at 1 MPa and 303.15 K. Thermophysical properties of all synthesized DESs were estimated using the modified Lydersen−Joback−Reid method and Lee−Kesler mixing rule. Experimental CO 2 solubility data were well fitted using the nonrandom two liquid and the Peng−Robinson thermodynamic models. Apart, CO 2 solubility data were correlated with Henry's law, and Henry's constant was calculated for all DESs. The kinetic modeling of CO 2 absorption in DESs was also studied and rate constants were evaluated.

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Section: Modeling Of Co2 Absorptionmentioning

confidence: 99%

Section: Modeling Of Co2 Absorptionmentioning

confidence: 99%

Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents

et al. 2018

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“…Shahbaz and co-workers 23,41 estimated the density and surface tension of DESs through the critical properties of DESs, which were determined using Lydersen-Joback-Reid's group contribution method 42 and Lee-Kesler mixing rules. 43 Their results showed that the errors of the predicted density and surface tension were 1.9% and 6.4%, respectively. Refractive indices of DESs also were predicted with the error of 0.56% using the atom contribution method by Shahbaz and co-workers, 44 and van Krevelen and Nijenhuis 45 used the GC method to determine the Hansen solubility parameters, which were later applied to predict the melting-point decrease of choline chloridebased DESs by Lee and co-workers.…”

mentioning

confidence: 98%

Group and group‐interaction contribution method for estimating the melting temperatures of deep eutectic solvents

Hou

et al. 2021

AIChE Journal

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Deep eutectic solvents (DESs) are mixtures of two or more components that have lower melting temperatures compared to their constituting components. DESs possess many advantages, for example, low volatility, low flammability, and low toxicity, which make them promising alternatives to traditional organic solvents. The melting temperature, one of the important physical properties, is of essential importance for industrial applications. In this work, a group and group-interaction contribution method was proposed to estimate the melting temperatures of DESs using an extensive database (1528 DESs, 1541 data points). The average absolute relative deviation (%AARD) between the estimated and experimental values of the melting temperature was 5.67% for binary DESs. Subsequently, this method was also extended to estimate the melting temperature of ternary DESs, with the AARD of 6.13%. The results indicate the high accuracy and broad applicability of the method and pave the way for the rational design of task-specific DESs.

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“…In particular, the “modified Lydersen–Joback–Reid” method was initially used to evaluate the individual thermodynamic properties of the DES precursor 38–41 . Besides, the Lee–Kesler mixing rule was used to estimate the thermodynamic properties of DESs 42 . For a detailed discussion on the estimation of thermodynamic properties, see Appendix S1.…”

Section: Methodsmentioning

confidence: 99%

“…[38][39][40][41] Besides, the Lee-Kesler mixing rule was used to estimate the thermodynamic properties of DESs. 42 For a detailed discussion on the estimation of thermodynamic properties, see Appendix S1. The thermophysical properties of the prepared DESs at 298.15 K, including the measured and estimated values, are given in Table S2 and compared with the literature values.…”

Section: Properties Of Dessmentioning

confidence: 99%

Deep eutectic solvents for efficient capture of cyclohexane in volatile organic compounds: Thermodynamic and molecular mechanism

Gui

Zhu

et al. 2021

AIChE Journal

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Deep eutectic solvents (DESs) as promising green absorbents were first proposed to capture the condensable cyclohexane gas. Choline chloride-ethylene glycol (EG) (Ethaline) and choline chloride-urea (Reline) were prepared using choline chloride as the hydrogen-bond acceptor (HBA) and urea or EG as the hydrogen-bond donor (HBD). To explore the potential application of DESs in condensable gas capture, the COSMO-RS model was used to predict the solubility of cyclohexane in Ethaline and Reline. The thermodynamic properties, that is, Henry's constant and excess enthalpy, were estimated by correlating solubility data with Henry's law equation.Quantum chemical (QC) calculation was applied to understand the absorption mechanism at the molecular level. The results showed that the absorption performance of cyclohexane in Ethaline and Reline was dependent on the weak interaction between O of EG (or N of urea) and H of cyclohexane as well as the free volume effect of DESs.

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An analytical method of predicting Lee-Kesler-Plöcker equation-of-state binary interaction coefficients

Cited by 17 publications

References 9 publications

Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents

Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents

Group and group‐interaction contribution method for estimating the melting temperatures of deep eutectic solvents

Deep eutectic solvents for efficient capture of cyclohexane in volatile organic compounds: Thermodynamic and molecular mechanism

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An analytical method of predicting Lee-Kesler-Plöcker equation-of-state binary interaction coefficients

Cited by 17 publications

References 9 publications

Thermodynamic and Kinetic Studies of CO2 Capture by Glycol and Amine-Based Deep Eutectic Solvents

Thermodynamic and Kinetic Studies of CO2 Capture by Glycol and Amine-Based Deep Eutectic Solvents

Group and group‐interaction contribution method for estimating the melting temperatures of deep eutectic solvents

Deep eutectic solvents for efficient capture of cyclohexane in volatile organic compounds: Thermodynamic and molecular mechanism

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Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents

Thermodynamic and Kinetic Studies of CO₂ Capture by Glycol and Amine-Based Deep Eutectic Solvents