A systematic method for integrating product attributes within molecular synthesis

Computers and Chemical Engineering

Volumn 33, Issue 5, 2009, Pages 977-991

  Solvason, Charles C ^a   Chemmangattuvalappil, Nishanth G ^a   Eden, Mario R ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

Mixture design; Property clusters; Refrigerant design; Reverse problem formulation

Indexed keywords

CLUSTERING TECHNIQUES; EMPIRICAL MODELS; GROUP-CONTRIBUTION METHODS; LOCAL OPTIMUM; MATHEMATICAL PROGRAMMING PROBLEMS; MIXED INTEGERS; MIXTURE DESIGN; MOLECULAR SYNTHESIS; NON-LINEAR; PREDICTIVE POWER; PRODUCT ATTRIBUTES; PROOF OF CONCEPTS; PROPERTY CLUSTERS; REVERSE PROBLEM FORMULATION; SYSTEMATIC METHODS;

INTEGER PROGRAMMING; MIXTURES; REFRIGERANTS;

DESIGN;

EID: 63749087114     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2008.11.001     Document Type: Article

References (39)

1. Akasaka R., Higashi Y., Tanaka K., Kayukawa Y., and Fujii K. Vapor-liquid equilibrium measurements and correlations for the binary mixture of difluoromethane isobutane and the ternary mixture of propane + isobutane + difluoromethane. Fluid Phase Equilibria 261 (2007) 286-291
2. Ambrose D. (1978). Correlation and estimation of vapor-liquid critical properties: 1. Critical temperatures of organic compounds (NPL Rep. Chem. 92). Teddington, UK: National Physical Lab.
3. Ambrose D. (1980). Vapor-liquid critical properties: 2. Critical pressure and critical volume (NPL Rep. Chem. 107). Teddington, UK: National Physical Lab.
4. Brown J. Predicting performance of refrigerants using the Peng-Robinson equation of state. International Journal of Refrigeration 30 (2007) 1319-1328
5. Calero S., Wendland M., and Fischer J. Description of alternative refrigerants with BACKONE equations. Fluid Phase Equilibria 152 (1998) 1-22
6. Chemmangattuvalappil N.G., Eljack F.T., Solvason C.C., and Eden M.R. A novel algorithm for molecular synthesis using enhanced property operators. Computers and Chemical Engineering 33 (2009) 636-643
7. Constantinou L., and Gani R. New group contribution method for estimating properties of pure compounds. AIChE Journal 40 10 (1994) 1697-1710
8. Coquelet C., Rivolet F., Jarne C., Valtz A., and Richon D. Measurement of physical properties of refrigerant mixtures. Determination of phase diagrams. Energy Conversion and Management 47 (2006) 3672-3680
9. Cornell J.A. Experiments with mixtures. 3rd ed. (2002), John Wiley & Sons, New York, NY pp. 22-320
10. Cox D.R. A note on polynomial response functions for mixtures. Biometrica 58 (1971) 155-159
11. Costa R., Moggridge G.D., and Saraiva P.M. Chemical Product Engineering: An Emerging Paradigm within Chemical Engineering. AIChE Journal 52 6 (2006) 1976-1986
12. Duvedi A., and Achenie L.E.K. On the design of environmentally benign refrigerant mixtures: a mathematical programming approach. Computers and Chemical Engineering 21 (1997) 915-923
13. Eden M.R., Jørgensen S.B., Gani R., and El-Halwagi M.M. A novel framework for simultaneous separation process and product design. Chemical Engineering and Processing 43 5 (2004) 595-608
14. Eljack F.T., Abdelhady A.F., Eden M.R., Gabriel F.B., Qin X., and El-Halwagi M.M. Targeting optimum resource allocation using reverse problem formulations and property clustering techniques. Computers and Chemical Engineering 29 11-12 (2005) 2304-2417
15. Eljack F.T., Eden M.R., Kazantzi V., and El-Halwagi M.M. Simultaneous process and molecular design-a property based approach. AIChE Journal 53 5 (2007) 1232-1239
16. Eljack F.T., Solvason C.C., and Eden M.R. An algebraic property clustering technique for molecular design. Computer Aided Process Engineering 17 (2007)
17. Gani R. Chemical product design: challenges and opportunities. Computers and Chemical Engineering 28 (2004) 2441-2457
18. Han X.H., Wang Q., Zhu Z.W., and Chen G.M. Cycle performance study on R32/R125/R161 as an alternative refrigerant term to R407C. Applied Thermal Engineering 27 (2007) 2559-2565
19. He M., Li T., Liu Z., and Zhang Y. Testing of the mixing refrigerants HFC152a/HFC125 in a domestic refrigerator. Applied Thermal Engineering 25 (2005) 1169-1181
20. Joback K.G., and Reid R.C. Estimation of pure-component properties from group contribution. Computers and Chemical Engineering 57 (1983) 233
21. Kehiaian H.V. Group contribution methods for liquid mixtures: a critical review. Fluid Phase Equilibria 13 (1983) 243
22. Kettaneh-Wold N. Analysis of mixture data with partial least squares. Chemometrics and Intelligent Laboratory Systems 14 1-3 (1992) 57-69
23. Kondo S., Takizawa K., Takahashi A., and Tokuhashi K. Extended Le Chatelier's formula and nitrogen dilution effect on the flammability limits. Fire Safety Journal 41 (2006) 406-417
24. Marrero J., and Gani R. Group-contribution based estimation of pure component properties. Fluid Phase Equilibria 183-184 (2001) 182-183
25. Molnarne M., Mizsey P., and Schroder V. Flammability of gas mixtures Part 2: Influence of inert gases. Journal of Hazardous Material A121 (2005) 45-49
26. Muller A., Winkelmann J., and Fisher J. Backbone family of equations of state: 1. Nonpolar and polar pure fluids. AIChE Journal 42 4 (1996) 1116-1126
27. Qin X., Gabriel F., Harell D., and El-Halwagi M.M. Algebraic techniques for property integration via componentless design. Industrial and Engineering Chemistry Research (2004)
28. Rachidi T., Bernatchou A., Charia M., and Loutfi H. New fluids as substitute refrigerants for R12. Solar Energy Materials and Solar Cells 46 (1997) 333-347
29. Sahinidis N., Tawarmalani M., and Yu M. Design of alternative refrigerants via global optimization. AIChE Journal 49 7 (2003) 1761-1775
30. Saleh B., and Wendland M. Screening of pure fluids as alternative refrigerants. International Journal of Refrigeration 29 (2006) 260-269
31. Schroder V., and Molnarne M. Flammability of gas mixtures Part 1: Fire potential. Journal of Hazardous Material A121 (2005) 37-44
32. Shelley M.D., and El-Halwagi M.M. Component-less design of recovery and allocation systems: a functionality-based clustering approach. Computers and Chemical Engineering 24 9-10 (2000) 2081-2091
33. Solvason, C.C., Chemmangattuvalappil N.G., Eljack, F.T., Eden, M.R. (2009). Efficient visual mixture design of experiments using property clustering techniques. Industrial & Engineering Chemistry Research, 48(4), 2245-2256.
34. Solvason C.C., Eljack F.T., Chemmangattuvalappil N.G., and Eden M.R. Visual mixture design using property clustering. Computer Aided Process Engineering 18 (2008)
35. van Belle G. Statistical rules of thumb (2002), John Wiley & Sons, New York, NY p. 126
36. Wu S.E., and Sandler S.I. Proximity effects on the prediction of the UNIFAC Model: I. Ethers. AIChE Journal 35 1 (1989) 168
37. Wu S.E., and Sandler S.I. Use of ab initio quantum mechanics calculations in group contribution methods: 1. Theory and basis for group identifications. Industrial and Engineering Chemistry Research 30 (1991) 881
38. Young D.M., and Cabezas H. Designing sustainable processes with simulation: the waste reduction (WAR) algorithm. Computers and Chemical Engineering 23 (1999) 1477-1491
39. Zhao Y., Bin L., and Haibo Z. Experimental study of the inert effect of R134a and R227ea on explosion limits of the flammable refrigerants. Experimental Thermal and Fluid Science 28 (2004) 557-663