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

AIChE Journal

Volumn 54, Issue 8, 2008, Pages 2174-2181

  Hsieh, Chieh Ming ^a   Lin, Shiang Tai ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

Critical properties; Equations of state; Solvation free energy; Vapor pressure

Indexed keywords

ARSENIC COMPOUNDS; BINARY MIXTURES; CHLORINE COMPOUNDS; FLOW INTERACTIONS; FREE VOLUME; HYDROGEN; HYDROGEN BONDS; HYDROSTATIC PRESSURE; NONMETALS; PARAMETER ESTIMATION; PHASE DIAGRAMS; SOLVATION; VAPOR PRESSURE;

AB-INITIO; ATOMIC RADIUS; CHEMICAL SPECIES; CRITICAL POINT; CRITICAL PRESSURES; CRITICAL PROPERTIES; CRITICAL TEMPERATURES; CRITICAL VOLUME; CUBIC EQUATION OF STATE; CUBIC EQUATIONS OF STATE; DISPERSION COEFFICIENTS; EQUATIONS OF STATE (EOS); EXPERIMENTAL DATA; FIRST PRINCIPLES; FLUID-PHASE; HYDROGEN-BONDING INTERACTIONS; LIQUID DENSITIES; PENG-ROBINSON EOS; PURE FLUIDS; SOLVATION FREE ENERGIES; SOLVATION FREE ENERGY; TEMPERATURE-DEPENDENT INTERACTION; UNIVERSAL PARAMETERS;

EQUATIONS OF STATE;

EID: 49049105871     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11552     Document Type: Article

References (57)

1. Peng D, Robinson DB. New 2-constant equation of state. Ind Eng Chem Fundam. 1976;15:59-64.
2. Soave G. Equilibrium constants from a modified redlich-kwong equation of state. Chem Eng Sci. 1972;27:1197-1203.
3. Coniglio L, Rauzy E, Peneloux A, Neau E. Use of heat capacities for the estimation of cubic equation-of-state parameters - application to the prediction of very low vapor pressures of heavy hydrocarbons. Fluid Phase Equilib. 2002;200:375-398.
4. Coniglio L, Trassy L, Rauzy E. Estimation of thermophysical properties of heavy hydrocarbons through a group contribution based equation of state. Ind Eng Chem Res. 2000;39:5037-5048.
5. Figueira FL, Lugo L, Olivera-Fuentes C. Generalized parameters of the StryJek-Vera and Gibbons-Laughton cohesion functions for use with cubic EOS of the van der Waals type. Fluid Phase Equilib. 2007;259:105-115.
6. Gasem KAM, Gao W, Pan Z, Robinson RL. A modified temperature dependence for the Peng-Robinson equation of state. Fluid Phase Equilib. 2001;181:113-125.
7. Kontogeorgis GM, Smirlis I, Yakoumis IV, Harismiadis V, Tassios DP. Method for estimating critical properties of heavy compounds suitable for cubic equations of state and its application to the prediction of vapor pressures. Ind Eng Chem Res. 1997;36:4008-4012.
8. Twu CH, Coon JE, Cunningham JR. A new generalized alpha-function for a cubic equation of state. 1. peng-robinson equation. Fluid Phase Equilib. 1995;105:49-59.
9. Wu D, Sandler SI. Generalized temperature-dependent parameters for the peng-robinson equation of state for normal-alkanes. Ind Eng Chem Res. 1989;28:1103-1106.
10. Xu Z, Sandler SI. Temperature-Dependent Parameters and the Peng-Robinson Equation of State. Ind Eng Chem Res. 1987;26:601-606.
11. Zabaloy MS, Vera JH. Cubic equation of state for pure compound vapor pressures from the triple point to the critical point. Ind Eng Chem Res. 1996;35:829-836.
12. Nichita DV. A new method for critical points calculation from cubic EOS. AIChE J. 2006;52:1220-1227.
13. 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.
14. Holderbaum T, Gmehling J. PSRK - a group contribution equation of state based on UNIFAC. Fluid Phase Equilib. 1991;70:251-265.
15. Jaubert JN, Mutelet F. VLE predictions with the Peng-Robinson equation of state and temperature dependent k(ij) calculated through a group contribution method. Fluid Phase Equilib. 2004;224:285-304.
16. Lee MT, Lin ST. Prediction of mixture vapor-liquid equilibrium from the combined use of Peng-Robinson equation of state and COSMO-SAC activity coefficient model through the Wong-Sandler mixing rule. Fluid Phase Equilib. 2007;254:28-34.
17. Soave GS, Bertucco A, Sponchiado M. Avoiding the use of critical constants in cubic equations of state. AIChE J. 1995;41:1964-1971.
18. Stryjek R, Vera JH. PRSV - an improved peng-robinson equation of state with new mixing rules for strongly nonideal mixtures. Can J Chem Eng. 1986;64:334-340.
19. Stryjek R, Vera JH. PRSV - an improved peng-robinson equation of state for pure compounds and mixtures. Can J Chem Eng. 1986;64:323-333.
20. Twu CH, Bluck D, Cunningham JR, Coon JE. A cubic equation of state with a new alpha function and a new mixing rule. Fluid Phase Equilib. 1991;69:33-50.
21. Twu CH, Coon JE, Cunningham JR. A new cubic equation of state. Fluid Phase Equilib. 1992;75:65-79.
22. Quadri SK, Kudchadker AP. Measurement of the critical-temperatures and critical pressures of some thermally stable or mildly unstable esters, ketones, and ethers. J Chem Thermodyn 1991;23:129-134.
23. Smith BD, Srivastava R. Thermodynamic Data for Pure Compounds. Part A. Hydrocarbons and Ketones. Amsterdam: Elsevier, 1986.
24. Avaullee L, Trassy L, Neau E, Jaubert JN. Thermodynamic modeling for petroleum fluids. I. Equation of state and group contribution for the estimation of thermodynamic parameters of heavy hydrocarbons. Fluid Phase Equilib. 1997;139:155-170.
25. Marrero J, Gani R. Group-contribution based estimation of pure component properties. Fluid Phase Equilib. 2001;183:183-208.
26. Constantinou L, Gani R. New group-contribution method for estimating properties of pure compounds. AIChE J. 1994;40:1697-1710.
27. Poing BE, Prausnitz JM, O'Connell JP. The Properties of Gases and Liquids. Taipei: McGraw-Hill, 2001.
28. Lin ST, Sandler SI. Multipole corrections to account for structure and proximity effects in group contribution methods: octanol-water partition coefficients. / Phys Chem A. 2000;104:7099-7105.
29. Ben-Naim A. Solvation Thermodynamics. New York: Plenum Press, 1987.
30. Lin ST, Hsieh CM, Lee MT. Solvation and chemical engineering thermodynamics. J Chin Inst Chem Eng. 2007;38:467-476.
31. Kollman P. Free-energy calculations - applications to chemical and biochemical phenomena. Chem Rev. 1993;93:2395-2417.
32. Tomasi J, Persico M. Molecular-interactions in solution - an overview of methods based on continuous distributions of the solvent. Chem Rev 1994;94:2027-2094.
33. Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev 2005;105:2999-3093.
34. Cramer CJ, Truhlar DG. Implicit solvation models: equilibria, structure, spectra, and dynamics. Chem Rev. 1999;99:2161-2200.
35. Lin ST, Hsieh CM. Efficient and accurate solvation energy calculation from polarizable continuum models. J Chem Phys. 2006;125:AN124103.
36. Miertus S, Tomasi J. Approximate evaluations of the electrostatic free-energy and internal energy changes in solution processes. Chem Phys. 1982;65:239-245.
37. Wang BZ, Ford GP. Molecular-orbital theory of a solute in a continuum with an arbitrarily shaped boundary represented by finite surface elements. J Chem Phys. 1992;97:4162-4169.
38. Klamt A, Schuurmann G. COSMO - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 2. 1993:5:799-805.
39. Truong TN, Stefanovich EV. Analytical first and 2nd energy derivatives of the generalized conductorlike screening model for free-energy of solvation. J Chem Phys. 1995;103:3709-3717.
40. Lin ST, Chang J, Wang S, Goddard WA, Sandler SI. Prediction of vapor pressures and enthalpies of vaporization using a COSMO solvation model. J Phys Chem A. 2004;108:7429-7439.
41. Baldridge K, Klamt A. First principles implementation of solvent effects without outlying charge error. J Chem Phys. 1997;106:6622-6633.
42. Chipman DM. Simulation of volume polarization in reaction field theory. J Chem Phys. 1999;110:8012-8018.
43. 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.
44. Klamt A, Eckert F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilib. 2000;172:43-72.
45. Klamt A, Jonas V, Burger T, Lohrenz JCW. Refinement and parametrization of COSMO-RS. J Phys Chem A. 1998;102:5074-5085.
46. Lin ST, Sandler SI. A priori phase equilibrium prediction from a segment contribution solvation model. Ind Eng Chem Res 2002;41:899-913.
47. Lin S-T, Sandler SI. A priori phase equilibrium prediction from a segment contribution solvation model (Additions and Corrections). Ind Eng Chem Res. 2004;43:1322-1322.
48. Delley B. An all-electron numerical-method for solving the local density functional for polyatomic-molecules (Addition and Corrections). J Chem Phys. 1990;92:508-517.
49. Cerius2, DMol3, 4.9, Accelrys Inc., San Diego, 2003.
50. Mullins E, Oldland R, Liu YA, Wang S, Sandler SI, Chen CC, Zwolak M, Seavey KC. Sigma-profile database for using COSMO-based thermodynamic methods. Ind Eng Chem Res. 2006;45:4389-4415.
51. http://www.design.che.vt.edu/VT-Databases.html.
52. Sandler SI. Chemical and Engineering Thermodynamics, 3rd ed. New York: Weily, 1999.
53. DIPPR801 Thermodynamic Properties Database, Brigham Young University, Provo, 2002.
54. Morgantini PY, Kollman PA. Solvation free-energies of amides and amines-disagreement between free-energy calculations and experiment. J Am Chem Soc. 1995;117:6057-6063.
55. Marten B, Kim K, Cortis C, Friesner RA, Murphy RB, Ringnalda MN, Sitkoff D, Honig B. New model for calculation of solvation free energies: correction of self-consistent reaction field continuum dielectric theory for short-range hydrogen-bonding effects. J Phys Chem. 1996;100:11775-11788.
56. Wang S, Sandler SI, Chen CC. Refinement of COSMO-SAC and the applications. Ind Eng Chem Res. 2007;46:7275-7288.
57. Abbott MM, Prausnitz JM. Generalized van der Waals theory - a classical perspective. Fluid Phase Equilib. 1987;37:29-62.