<i>A priori</i>prediction of complex liquid–liquid–liquid equilibria in organic systems using a continuum solvation model

Bairagya, Priyotosh; Kundu, Debashis; Banerjee, Tamal

doi:10.1039/d0cp03225e

Cited by 14 publications

(9 citation statements)

References 33 publications

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“…The energy parameter ( a m ) and volume parameter ( b m ) are obtained using the first-order Huron-Vidal (MHV1) mixing rule. The mixing rule incorporates the excess Gibb’s energy obtained by the COSMO-SAC model. , The predictive nature of the COSMO-SAC model can adequately address the structural diversity of ILs. Therefore, the absence of parameter fitting for the IL is considered as an advantage for this approach.…”

Section: Thermodynamic Modeling Of Gas Hydrate/il Systemmentioning

confidence: 99%

“…This will lead to the formulation of a multivariate optimization problem where such combinations will be determined. In this essence, COSMO-RS and its variants ,, accommodate structural information on molecules to determine macroscopic properties. Such statistical mechanics-based codes can be expanded with the above-mentioned multiple variables in a global optimization framework such as genetic algorithm and particle swarm optimization.…”

Section: Future Direction Of Ils As This and Khis For Gas Hydratementioning

confidence: 99%

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Minireview on the Thermodynamic and Kinetic Modeling of Ionic Liquid Promoted Inhibition of Gas Hydrate Formation

2021

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Gas hydrate naturally forms under the subsea bed and in the transportation pipelines with favorable thermodynamic conditions. Ionic liquid (IL) has been established itself as a novel kinetic and thermodynamic inhibitor of gas hydrate formation and dissociation. The theoretical understanding further enables exploration of the various classes of ILs for the dissociation and inhibition of gas hydrate formation. This review is the focused assessment of thermodynamic and kinetic modeling of the gas hydrate/IL system with a detailed discussion of inhibition aspects and the role of ILs. Based on the present status, future areas of gas hydrate/IL modeling and possible improvements are highlighted.

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Section: Thermodynamic Modeling Of Gas Hydrate/il Systemmentioning

confidence: 99%

Section: Future Direction Of Ils As This and Khis For Gas Hydratementioning

confidence: 99%

Minireview on the Thermodynamic and Kinetic Modeling of Ionic Liquid Promoted Inhibition of Gas Hydrate Formation

2021

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“…and recently our group has developed specific algorithms to demonstrate their efficacy in the a-priori prediction of complex VLLE and LLLE phase behavior using the COSMO-SAC model. [25][26][27] For multicomponent LLE systems, the NRTL and UNIQUAC models require binary interaction parameters which are usually obtained by regressing experimental data of binary subsystems. Alternatively, the use of a suitable objective function coupled with a good optimization algorithm is generally preferred for generating the required binary interaction parameters.…”

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confidence: 99%

Application of nature‐inspired algorithms with generalized Pitzer‐Debye‐Hückel (PDH) refinement for liquid liquid equilibria (LLE) correlation in cyclic di‐ether systems

et al. 2021

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Metaheuristic algorithms such as the genetic algorithm (GA) and cuckoo search (CS) algorithms have been widely used for phase equilibria computation. In the present work, correlation of the liquid-liquid splitting of 1,3-dioxolane + water and 1,4-dioxane + water mixtures using the buffers 3-n-morpholino-propanesulfonic acidacid (HEPPS), and the ionic-liquid (IL) tetra-methyl-ammonium 3-[4-(2-hydroxymethyl)-1-piperazinyl]propanesulfonate [TMA][EPPS] is performed by the GA-NRTL, CS-NRTL, GA-UNI-QUAC, and CS-UNIQUAC methods. Thermodynamically consistent binary interaction parameters are obtained after a rigorous investigation of the dimensionless excess Gibbs free energy of mixing G M (L)/RT topology thereby satisfying the Gibbs minor common tangent phase stability test. The results indicate that the GA-UNIQUAC method performs the best for correlating the biphasic regions with very high quantitative accuracies and well-resolved G M (L)/RT surface description. Furthermore, the UNIQUAC model is significantly enhanced by incorporating a thermodynamically consistent extended Pitzer-Debye-Hückel* (PDH*) contribution term considering weak electrostatic long-range interactions within the IL-rich phases.

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“…Three-phase liquid–liquid–liquid systems (LLLE) are extremely interesting from an industrial point of view due to their importance in several processes involving microemulsions . Such processes include enhanced oil recovery, − microextraction of lipids and polymers, wastewater treatment, and phase-transfer catalytic processes. , If the occurrence of LLLE is not known in the design of technical systems, this might lead to operational inconsistencies within the equipment .…”

Section: Resultsmentioning

confidence: 99%

“…70,71 If the occurrence of LLLE is not known in the design of technical systems, this might lead to operational inconsistencies within the equipment. 61 In this work, two different ternary systems containing ILs were chosen as liquid three-phase systems to test the proposed computational methodology; the considered systems and the references are shown in Table 1.…”

Section: Case Study 1: Llle Of Ternary Systems Containingmentioning

confidence: 99%

Calculation of Multiphase Equilibria Containing Mixed Solvents and Mixed Electrolytes: General Formulation and Case Studies

2022

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Aqueous and non-aqueous electrolyte solutions are ubiquitous in chemical and biochemical applications, especially in innovative processes, and they play a major role in geochemistry, environmental science, and numerous other scientific fields. Despite the obvious importance of electrolyte systems, research success on electrolyte thermodynamics is still behind all of the advances on non-electrolyte thermodynamics. After decades of research, several issues of thermodynamic models for electrolytes remain the object of discussion in the thermodynamic community. Still today, only a few simulation packages offer a general approach to calculate phase equilibria of electrolyte systems in a broad application range regarding the kind of salts and solvent, the number of phases, and the number of non-ionic or ionic species involved. In this work, the general background and the assumptions behind the equilibrium conditions of multiphase electrolyte systems with distributed ions are reviewed. A general methodology is proposed, which can be used to determine the number of liquid phases and their composition at equilibrium of any electrolyte system independent of the number of components. The algorithm was implemented in a FORTRAN routine using the equation of state “ePC-SAFT advanced” (Bülow, M.; Ascani, M.; Held, C. ePC-SAFT advanced-Part I: Physical meaning of including a concentration-dependent dielectric constant in the born term and in the Debye–Hückel theory. Fluid Phase Equilib. 2021, 535, 112967) to estimate the fugacity of each species. The algorithm was successfully tested against experimental data using case studies including three-phase liquid–liquid–liquid equilibria with two ionic species and two-phase liquid–liquid equilibria with three ionic species.

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A prioriprediction of complex liquid–liquid–liquid equilibria in organic systems using a continuum solvation model

Abstract: Application of Rachford–Rice LLLE (RRL3E) and Henley–Rosen LLLE (HRL3E) algorithms for the prediction of liquid–liquid–liquid equilibria phase behavior of ternary and quaternary systems invoking COnductor like Screening MOdel-Segment Activity Coefficient model.

Cited by 14 publications

References 33 publications

Minireview on the Thermodynamic and Kinetic Modeling of Ionic Liquid Promoted Inhibition of Gas Hydrate Formation

Minireview on the Thermodynamic and Kinetic Modeling of Ionic Liquid Promoted Inhibition of Gas Hydrate Formation

Application of nature‐inspired algorithms with generalized Pitzer‐Debye‐Hückel (PDH) refinement for liquid liquid equilibria (LLE) correlation in cyclic di‐ether systems

Calculation of Multiphase Equilibria Containing Mixed Solvents and Mixed Electrolytes: General Formulation and Case Studies

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