An equation of state contribution for polar components: Polarizable dipoles

Kleiner, Matthias; Groß, Joachim

doi:10.1002/aic.10791

Cited by 114 publications

(89 citation statements)

References 61 publications

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“…The terms for a hc , a disp , a assoc , and a polar were described elsewhere [18,[27][28][29]. The term a ion (Coulomb forces) was represented with the Debye-Hückel theory [33], i.e.…”

Section: Epc-saftmentioning

confidence: 99%

“…In strategy 2, each IL was assigned two association sites, and association interaction was allowed between two different sites of two IL molecules. In strategy 3, ILs were modeled as non-associating but polar molecules, in which the polar interactions were represented as proposed by Gross et al [27][28][29].…”

Section: Strategies and Assumptions For Modeling Ilsmentioning

confidence: 99%

“…The Perturbed-Chain SAFT (PC-SAFT) model has been proposed [18] and widely used for systems containing non-polar as well as associating and polar substances including gases, solvents, biomolecules, and polymers [19][20][21][22][23][24][25][26]. The polar term has been included to consider the multi-polar interactions [27][28][29].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

136

208

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a b s t r a c t ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Hückel Helmholtzenergy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO 2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH 4 compared to CO 2 can also be predicted with ePC-SAFT.

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“…The terms for a hc , a disp , a assoc , and a polar were described elsewhere [18,[27][28][29]. The term a ion (Coulomb forces) was represented with the Debye-Hückel theory [33], i.e.…”

Section: Epc-saftmentioning

confidence: 99%

Section: Strategies and Assumptions For Modeling Ilsmentioning

confidence: 99%

See 1 more Smart Citation

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

136

208

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“…This can be attributed to the observation that induced dipolar interactions can for pure fluids be well "hidden" as quasidispersive attractions. 47 …”

Section: Molecular Model and Bulk Equation Of Statementioning

confidence: 99%

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

Groß

2009

The Journal of Chemical Physics

Self Cite

107

110

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A Helmholtz energy functional for inhomogeneous fluid phases based on the perturbed-chain polar statistical associating fluid theory ͑PCP-SAFT͒ equation of state is proposed. The model is supplemented with a capillary wave contribution to the surface tension to account for long-wavelength fluctuations of a vapor-liquid interface. The functional for the dispersive attraction is based on a nonlocal perturbation theory for chain fluids and the difference of the perturbation theory to the dispersion term of the PCP-SAFT equation of state is treated with a local density approximation. This approach suggested by Gloor et al. ͓Fluid Phase Equilib. 194, 521 ͑2002͔͒ leads to full compatibility with the PCP-SAFT equation of state. Several levels of approximation are compared for the nonlocal functional of the dispersive attractions. A first-order non-mean-field description is found to be superior to a mean-field treatment, whereas the inclusion of a second-order perturbation term does not contribute significantly to the results. The proposed functional gives excellent results for the surface tension of nonpolar or only moderately polar fluids, such as alkanes, aromatic substances, ethers, and ethanoates. A local density approximation for the polar interactions is sufficient for carbon dioxide as a strongly quadrupolar compound. The surface tension of acetone, as an archetype dipolar fluid, is overestimated, suggesting that a nonisotropic orientational distribution function across an interface should for strong dipolar substances be accounted for.

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“…, Stavrou et al 61 and Lampe et al 62 using the PC-SAFT EoS, the perturbed-chain version of SAFT 63 and the PCP-SAFT EoS, its extension to polar fluids [64][65][66] . In the context of chemisorption, the SAFT thermodynamic platform has been used to predict the phase and chemical equilibria of CO 2 capture fluids through a parameterization of a group contribution version of the statistical associating fluid theory for potentials of variable range equation of state, SAFT-γ SW 67,68 .…”

mentioning

confidence: 99%

Computer-aided molecular design and selection of CO₂ capture solvents based on thermodynamics, reactivity and sustainability

Παπαδόπουλος

Badr

Chremos

et al. 2016

Mol. Syst. Des. Eng.

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We propose a Computer Aided Molecular Design (CAMD) method which employs optimization to support the synthesis and selection of high performance molecules for use in process systems and to guide experimental efforts. The method can be used to address challenging applications where a) the desired molecules exhibit phase and chemical equilibrium, b) numerous combinations of molecules need to be evaluated, and c) multiple criteria must be considered to capture the effects of molecular chemistry on the process system performance. The method is applied to the design of solvents in chemical absorption processes for the separation of carbon dioxide (CO 2 ) from gas streams. The molecular design problem is first approached via a fast screening stage where molecules are evaluated based on the simultaneous consideration of multiple performance indices pertaining to thermodynamics, reactivity and sustainability. A few high-performance solvents are further evaluated using an advanced group contribution equation of state to predict reliably the highly non-ideal equilibrium behavior of solvent-water-CO 2 mixtures. Several promising novel solvents for CO 2 capture are proposed and can now be assessed experimentally. The proposed method can readily be applied to other chemical absorption processes to accelerate the identification of novel solvents. AbstractThe identification of improved carbon dioxide (CO 2 ) capture solvents remains a challenge due to the vast number of potentially-suitable molecules. We propose an optimization-based computer-aided molecular design (CAMD) method to identify and select, from hundreds of thousands of possibilities, a few solvents of optimum performance for CO 2 chemisorption processes, as measured by a comprehensive set of criteria. The first stage of the approach consists in a fast screening stage where solvent structures are evaluated based on the simultaneous consideration of important pure component properties reflecting thermodynamic, kinetic, and sustainability behaviour. The impact of model uncertainty is considered through a systematic method that employs multiple models for the prediction of performance indices. In a second stage, high-performance solvents are further selected and evaluated using a more detailed thermodynamic model, namely the group-contribution statistical associating fluid theory for square well potentials (SAFT-γ SW), to predict accurately the highly non-ideal chemical and phase equilibrium of the solvent-water-CO 2 mixtures. The proposed CAMD method is applied to the design of novel molecular structures and to the screening of a dataset of commercially available amines. New molecular structures and commercially-available compounds that have received little attention as CO 2 capture solvents are successfully identified and assessed using the proposed approach. We recommend that these solvents given priority in experimental studies to identify new compounds.

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An equation of state contribution for polar components: Polarizable dipoles

Cited by 114 publications

References 61 publications

Modeling imidazolium-based ionic liquids with ePC-SAFT

Modeling imidazolium-based ionic liquids with ePC-SAFT

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

Computer-aided molecular design and selection of CO₂ capture solvents based on thermodynamics, reactivity and sustainability

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An equation of state contribution for polar components: Polarizable dipoles

Cited by 114 publications

References 61 publications

Modeling imidazolium-based ionic liquids with ePC-SAFT

Modeling imidazolium-based ionic liquids with ePC-SAFT

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

Computer-aided molecular design and selection of CO2 capture solvents based on thermodynamics, reactivity and sustainability

Contact Info

Product

Resources

About

Computer-aided molecular design and selection of CO₂ capture solvents based on thermodynamics, reactivity and sustainability