Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

Hsieh, Chang-Tai; Lin, Shiang‐Tai

doi:10.1002/aic.11552

Cited by 40 publications

(63 citation statements)

References 52 publications

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“…Several groups have presented combinations of COSMO-RS with EoS or hole theory (42)(43)(44)(45)(46)(47)(48)(49), to extend its applicability toward critical or near-critical liquids. Currently experience is insufficient to decide which of these combinations is most generally applicable.…”

Section: Auxiliary Tools and Technical Extensions Of Cosmo-rsmentioning

confidence: 99%

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Klamt

Eckert²,

Arlt

2010

Annu. Rev. Chem. Biomol. Eng.

481

441

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The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum chemical treatment of solutes and solvents with an efficient statistical thermodynamics procedure for the molecular surface interactions, it enables the efficient calculation of many properties that other methods can barely predict. This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.

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Section: Auxiliary Tools and Technical Extensions Of Cosmo-rsmentioning

confidence: 99%

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Klamt

Eckert²,

Arlt

2010

Annu. Rev. Chem. Biomol. Eng.

481

441

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“…As the calculation of COSMO, different quantum chemistry software can be conveniently used for these systems. [17][18][19]31,32 In COSMO-SAC model, the most time-consuming processes are the optimization of molecular geometry. Currently, there are 1432 kinds of compounds that COSMO files have been provided.…”

Section: Application Of Cosmo-sac To Polymer Solutionsmentioning

confidence: 99%

“…The parameters of cavity volume and cavity surface area for a polymer molecule are then obtained (13) Although the approach proposed here is similar to the group contribution method of Mu et al 21 and the group contribution solvation model of Lin et al, 32 the strategy is different from them in principle. The polymer molecule is assumed to be composed of the repeating structure unit in this work instead of the group pieces.…”

Section: Application Of Cosmo-sac To Polymer Solutionsmentioning

confidence: 99%

Prediction of vapor–liquid equilibrium for polymer solutions based on the COSMO‐SAC model

Yang

Peng

et al. 2010

AIChE Journal

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To extend the application of the COSMO-SAC model to phase-equilibrium calculations of polymer solutions, a new strategy for estimating the charge-density profile, the cavity volume and the cavity surface area of polymer molecules is proposed by finding reasonable parameters for the corresponding repeating structure units. The molecular parameters for polymers are obtained by summing up the corresponding COSMO calculated values of the repeating units calculated by the algorithms of DMol3 (a density functional theory) or MOPAC (a semi-empirical method). Combining with the COSMO-SAC model, the activities and equilibrium pressures for several typical polymer solutions are satisfactorily predicted indicating that the proposed method can be used for the prediction of vapor-liquid equilibrium of polymer solutions. It was also found that both DMol3 and MOPAC can be used though the results obtained from them are slightly different. The results in this paper show that the method proposed has the potential to predict other phase-equilibrium properties of polymer systems. V

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“…36 ) The individual charging free energy is calculated according to the solvation model developed previously 32,33 ∆G _ i⁄S…”

Section: Theorymentioning

confidence: 99%

First-Principles Predictions of Vapor−Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations

Hsieh

Lin

2009

Ind. Eng. Chem. Res.

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A novel approach combining first-principles solvation calculations and cubic equations of state is proposed for the prediction of phase equilibria of both pure and mixture fluids. The temperature and composition dependence of the energy parameter, a (T,x), in the EOS is determined from the attractive contribution to the solvation free energy. The volume parameter, b(x), is estimated to be the mole-fraction-weighted average volume of the molecular solvation cavity. This approach does not require the input of any experimental data (e.g., critical properties or acentric factor) for pure components and does not presume any composition dependence of the energy parameter. The Peng-Robinson EOS combined with a solvation model based on COSMO-SAC calculations, denoted as PR+COSMOSAC, is used to illustrate the applicability of this approach. It is found that the relative error from PR+COSMOSAC is 48% in vapor pressure, 21% in liquid density at the normal boiling point, 10% in critical pressure, 4% in critical temperature, and 5% in critical volume for 1295 pure substances and 27.56% in pressure and 5.18% in vapor-phase composition for 116 binary mixtures in vapor-liquid equilibrium. The errors in binary mixtures can be reduced significantly to 6.24% and 2.25% if experimental vapor pressures are used to correct for any errors in the calculated charging free energies of pure species.

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Determination of cubic equation of state parameters for pure fluids from first principle solvation calculations

Cited by 40 publications

References 52 publications

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

Prediction of vapor–liquid equilibrium for polymer solutions based on the COSMO‐SAC model

First-Principles Predictions of Vapor−Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations

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