PC-SAFT parameters from ab initio calculations

Fluid Phase Equilibria

Volumn 362, Issue , 2014, Pages 41-50

  Umer, Muhammad ^a   Albers, Katja ^b,c   Sadowski, Gabriele ^b   Leonhard, Kai ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b TU DORTMUND UNIVERSITY   (Germany)

^c EVONIK INDUSTRIES AG   (Germany)

Author keywords

Ab initio; Association; Predictive; SAFT

Indexed keywords

ASSOCIATION REACTIONS; ENTHALPY; ENTROPY;

AB INITIO; AB INITIO CALCULATIONS; ADJUSTABLE PARAMETERS; CLUSTER DISTRIBUTIONS; COOPERATIVITY EFFECTS; EFFECTIVE PARAMETERS; PREDICTIVE; SAFT;

CALCULATIONS;

EID: 84890858476     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2013.08.037     Document Type: Article

References (59)

1. Hendriks E., Kontogeorgis G.M., Dohrn R., de Hemptinne J.-C., Economou I.G., Zilnik L.F., Vesovic V. Industrial requirements for thermodynamics and transport properties. Ind. Eng. Chem. Res. 2010, 49(22):11131-11141.
2. Fredenslund A., Jones R.L., Prausnitz J.M. Group contribution estimation of activity coefficients in nonideal liquid mixtures. AIChE J. 1975, 21:1086-1099.
3. Cordes W., Rarey J. A new method for the estimation of the normal boiling point of non-electrolyte organic compounds. Fluid Phase Equilib. 2002, 201:409-433.
4. Poling B.E., Prausnitz J.M., O'Connel J.P. The Properties of Gases and Liquids 2000, McGraw-Hill, New York.
5. Rai N., Siepmann J.I. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds. J. Phys. Chem. B 2013, 117:273-288.
6. Klamt A., Jonas V., Bürger T., Lohrenz J.C.W. Refinement and parameterization of COSMO-RS. J. Phys. Chem. A 1998, 102:5074-5085.
7. Hamedi M., Muralidharan V., Lee B.C., Danner R.P. Prediction of carbon dioxide solubility in polymers based on a group contribution equation of state. Fluid Phase Equilib. 2003, 204:41-53.
8. Holderbaum T., Gmehling J. PSRK: a group contribution equation of state based on UNIFAC. Fluid Phase Equilib. 1991, 70:251-265.
9. Ahlers J., Gmehling J. Development of an universal group contribution equation of state: I. Prediction of liquid densities for pure compounds with a volume translated Peng-Robinson equation of state. Fluid Phase Equilib. 2001, 191:177-188.
10. Tamouza S., Passarello J.-P., Tobaly P., de Hemptinne J.-C. Group contribution method with SAFT EOS applied to vapor liquid equilibria of various hydrocarbon series. Fluid Phase Equilib. 2004, 222-223:67-76.
11. Peng Y., Goff K.D., dos Ramos M.C., McCabe C. Developing a predictive group-contribution-based SAFT-VR equation of state. Fluid Phase Equilib. 2009, 277(2):131-144.
12. Gil-Villegas A., Galindo A., Whitehead P.J., Mills S.J., Jackson G. Statistical associating fluid theory for chain molecules with attractive potentials of variable range. J. Chem. Phys. 1997, 106:4168-4186.
13. Lymperiadis A., Adjiman C.S., Galindo A., Jackson G. A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-γ). J. Chem. Phys. 2007, 127:234903.
14. ij group contribution method. Ind. Eng. Chem. Res. 2006, 45(20):6803-6810.
15. Emami F.S., Vahid A., Elliott J.R., Feyzi F. Group contribution prediction of vapor pressure with statistical associating fluid theory, perturbed-chain statistical associating fluid theory, and Elliott-Suresh-Donohue equations of state. Ind. Eng. Chem. Res. 2008, 47(21):8401-8411.
16. Vijande J., Pineiro M.M., Legido J.L., Bessieres D. Group-contribution method for the molecular parameters of the PC-SAFT equation of state taking into account the proximity effect. Application to nonassociated compounds. Ind. Eng. Chem. Res. 2010, 49(19):9394-9406.
17. Peters F.T., Laube F.S., Sadowski G. Development of a group contribution method for polymers within the PC-SAFT model. Fluid Phase Equilib. 2012, 324:70-79.
18. Gross J., Sadowski G. Perturbed-chain SAFT: an equation of state based on a perturbation theory for chain molecules. Ind. Eng. Chem. Res. 2001, 40:1244-1260.
19. NguyenHuynh D., Passarello J.P., Tobaly P., de Hemptinne J.C. Application of GC-SAFT EOS to polar systems using a segment approach. Fluid Phase Equilib. 2008, 264(1-2):62-75.
20. Paduszynski K., Domanska U. Heterosegmented perturbed-chain statistical associating fluid theory as a robust and accurate tool for modeling of various alkanes. 1. Pure fluids. Ind. Eng. Chem. Res. 2012, 51(39):12967-12983.
21. Tihic A., Kontogeorgis G.M., von Solms N., Michelsen M.L., Constantinou L. A predictive group-contribution simplified PC-SAFT equation of state: application to polymer systems. Ind. Eng. Chem. Res. 2008, 47(15):5092-5101.
22. Zeng Z.-Y., Xu Y.-Y., Hao X., Li Y.-W. Application of the simplified perturbed-chain SAFT to hydrocarbon systems with new group-contribution parameters. Ind. Eng. Chem. Res. 2009, 48(12):5867-5873.
23. Sanchez F.A., Pereda S., Brignole E.A. GCA-EoS: a SAFT group contribution model-extension to mixtures containing aromatic hydrocarbons and associating compounds. Fluid Phase Equilib. 2011, 306:112-123.
24. Albers K., Sadowski G. Minimal experimental data set required for estimating PCP-SAFT parameters. Ind. Eng. Chem. Res. 2011, 50:11746-11754.
25. Van Nhu N., Singh M., Leonhard K. Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties. J. Phys. Chem. B 2008, 112:5693-5701.
26. Albers K., Sadowski G. Reducing the amount of PCP-SAFT fitting parameters. 1. Non-polar and dipolar components. Fluid Phase Equilib. 2012, 326:21-30.
27. Wolbach J.P., Sandler S.I. Using molecular orbital calculations to describe the phase behavior of hydrogen-bonding fluids. Ind. Eng. Chem. Res. 1997, 36:4041-4051.
28. Albers K., Heilig M., Sadowski G. Reducing the amount of PCP-SAFT fitting parameters. 2. Associating components. Fluid Phase Equilib. 2012, 326:31-44.
29. Klamt A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99:2224-2235.
30. Eckert F., Klamt A. Fast solvent screening via quantum chemistry: COSMO-RS approach. AIChE J. 2002, 48:369-385.
31. Ferrando N., de Hemptinne J.-C., Mougin P., Passarello J.-P. Prediction of the PC-SAFT associating parameters by molecular simulation. J. Chem. Phys. B 2012, 116:367-377.
32. Becke A.D. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction. J. Chem. Phys. 1992, 96:2155-2160.
33. Becke A.D. Density-functional thermochemistry. II. The effect of the Perdew-Wang generalized-gradient correlation correction. J. Chem. Phys. 1992, 97:9173-9177.
34. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
35. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of electron density. Phys. Rev. B 1988, 37:785-789.
36. Zhao Y., Truhlar D.G. Benchmark databases for nonbonded interactions and their use to test density functional theory. J. Chem. Theory Comput. 2005, 1:415-432.
37. Santra B., Michaelides A., Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. J. Chem. Phys. 2007, 127. 184104-1-9.
38. Sousa S.F., Fernandes P.A., Ramos M.J. General performance of density functionals. J. Phys. Chem. A 2007, 111:10439-10452.
39. Vasiltsova T., Heintz A. New statistical mechanical model for calculating Kirkwood factors in self-associating liquid systems and its application to alkanol plus cyclohexane mixtures. J. Chem. Phys. 2007, 127(11):114501.
40. Umer M., Leonhard K. Ab initio calculations of thermochemical properties of methanol clusters. J. Phys. Chem. A 2013, 117:1569-1582.
41. Umer M., Kopp W.A., Leonhard K. Ab initio calculations of thermochemical properties: ethanol and longer-alcohol clusters. J. Chem. Phys. 2013, submitted for publication.
42. Gross J., Sadowski G. Application of the perturbed-chain SAFT equation of state to associating systems. Ind. Eng. Chem. Res. 2002, 41:5510-5515.
43. Gross J., Vrabec J. An equation of state contribution for polar components: dipolar molecules. AIChE J. 2006, 52:1194-1201.
44. Gross J. An equation of state contribution for polar components: quadrupolar molecules. AIChE J. 2005, 51:2556-2568.
45. Leonhard K., Van Nhu N., Lucas K. Predictive equation of state models with parameters determined from quantum chemistry. Part 3: improved treatment of multipolar interactions in a PC-SAFT based equation of state. J. Phys. Chem. C 2007, 111:15533-15543.
46. Korden S., Van Nhu N., Goss J., Leonhard K. On the treatment of electrostatic interactions of non-spherical molecules in equation of state models. Soft Mater. 2012, 10:81-105.
47. Chapman W., Jackson G., Gubbins K.E. Phase equilibria of associating fluids. Chain molecules with multiple bonding sites. Mol. Phys. 1988, 65:1057-1079.
48. Barker J.A., Henderson D. Perturbation theory and equation of state for fluids: the square-well potential. J. Chem. Phys. 1967, 47:2856-2861.
49. Barker J.A., Henderson D. Perturbation theory and equation of state for fluids. II. A successful theory of liquids. J. Chem. Phys. 1967, 47:4714-4721.
50. Huang S.H., Radosz M. Equation of state for small, large, polydisperse, and associating molecules. Ind. Eng. Chem. Res. 1990, 29(11):2284-2294.
51. Deiters U.K. A modular program system for the calculation of thermodynamic properties of fluids. Chem. Eng. Technol. 2000, 23:581-584.
52. Heidemann R.A., Prausnitz J.M. A van der Waals-type equation of state for fluids with associating molecules. Proc. Natl. Acad. Sci. U. S. A. 1976, 73:1973-1976.
53. Economou I.G., Donohue M.D. Chemical, quasi-chemical and perturbation theories for associating fluids. AIChE J. 1991, 37:1875-1894.
54. Ohno K., Shimoaka T., Akai N., Katsumoto Y. Relationship between the broad OH stretching band of methanol and hydrogen-bonding patterns in the liquid phase. J. Phys. Chem. A 2008, 112:7342-7348.
55. Kontogeorgis G.M., Tsivintzelis I., von Solms N., Grenner A., Bogh D., Frost M., Knage-Rasmussen A., Economou I.G. Use of monomer fraction data in the parameterization of association theories. Fluid Phase Equilib. 2010, 296(2, SI):219-229.
56. Luck W.A.P. A model of hydrogen-bonded liquids. Angew. Chem. Int. Ed. 1980, 19:28-41.
57. Laksmono H., Tanimura S., Allen H.C., Wilemski G., Zahniser M.S., Shorter J.H., Nelson D.D., McManus J.B., Wyslouzil B.E. Monomer clusters liquid: an integrated spectroscopic study of methanol condensation. Phys. Chem. Chem. Phys. 2011, 13(13):5855-5871.
58. Daubert T.E., Danner R.P., et al. Physical and Thermodynamic Properties of Pure Chemicals 1998, Taylor & Francis, New York.
59. Wang S., Lin S.-T., Chang J., Goddard W.A., Sandler S.I. Application of the COSMO-SAC-BP solvation model tp predictions of normal boiling temperatures for environmentally significant substances. Ind. Eng. Chem. Res. 2006, 45:5426-5434.