Thermal stability analysis via elucidation of hazardous reaction stoichiometries

Computers and Chemical Engineering

Volumn 22, Issue 6, 1998, Pages 735-745

  Bruneton, C ^a   Hoff, C ^b   Barton, P I ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b SANOFI   (France)

Author keywords

Computational chemistry; Process safety; Property estimation; Quantum mechanics; Statistical thermodynamics; Thermal runaway

Indexed keywords

EID: 0005928550     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0098-1354(97)00256-1     Document Type: Article

References (32)

1. Barton, J.A. and Nolan, P.F. (1991) Incidents in chemical industry due to thermal runaway of chemical reactions. In Conference on Chemical Hazards, London Press Centre.
2. Bash, P.A., Singh, U.C., Langridge, R. and Kollman, P.A. (1987). Free energy calculations by computer simulation. Science 236, 564.
3. Baumgartner, G.J. (1953) The Pyrolysis of some tetrahydrofurfuryl esters, PhD thesis, University of Notre Dame, USA.
4. Becke, A.D. (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. 38(6A), 3098.
5. Becke, A.D. (1993) Density-functional thermochemistry. III. the role of exact exchange. J. Chem. Phys. 98, 5648.
6. Benson, S.W. (1968) Thermodynamical Kinetics, chapter 2. Wiley, New York.
7. Bonaccorsi, R., Cammi, R. and Tomasi, J. (1991) On the ab initio geometry optimization of molecular solutes. Journal of Computational Chemistry 12, 301.
8. Constantinou, L. and Gani, R. (1994) Group-contribution method for estimating properties of pure compounds. AIChE Journal 40, 1697.
9. Daubert, T.E. and Danner, R.P. (1989) Physical and Thermodynamic Properties of Pure Chemicals Data Compilation, AIChE.
10. Davis, C.A., Kipnis, I.M., Chase, M.W. and Trewwek, D. N. (1985) The thermochemical and hazard data of chemicals, estimation using ASTM CHETAH program. In ACS Symposium Series No. 274, Chemical Process Hazard Review.
11. Etchells, J. (1996) Runaway. The Chemical Engineer 17, September 12th.
12. Foresman, J.B., Keith, T.A., Wiberg, K.B., Snoonian, J. and Frish, M.J. (1996) Solvent effects. 5. influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations. J. Phys. Chem. 100, 16098.
13. Frisch, M.J., Frisch, Æ. and Foreman, J.B. (1994) Gaussian 94, Gaussian, Inc., Carnegie Office Park, Pittsburgh, PA 15106, USA.
14. Frurip, D.J. (1992) Using the ASTM CHETAH program in chemical process hazard evaluation. Plant/Operations Progress 11, 224.
15. Grewer, T. (1989) Thermal Hazards of Chemical Reactions, volume 4 of Industrial Safety Series. Elsevier, Amsterdam.
16. Hehre, W.J., Random, L., Schleyer, P. and Pople, J.A. (1986) Ab initio molecular theory, Wiley, New York.
17. Hohenberg, P. and Kohn, W. (1964). Inhomogeneous electron gas. Phys. Rev. 136(3B), 864.
18. Joback, K.G. (1990) Computer-aided design of molecules with desired properties, Laboratory for Intelligent Systems in Process Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
19. Jorgensen, W.L. and Buckner, J.K. (1987) Use of statistical perturbation theory for computing solvent effects on molecular conformation. Butane in water. J. Phys. Chem. 91, 6083.
20. Jorgensen, W.L. and Ravimoha, C. (1985) Monte Carlo simulation of differences in free energies of hydration. J. Chem. Phys. 83, 3050.
21. Lee, C., Yang, W. and Parr, R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B37, 785.
22. McQuarrie. (1976) Statistical Mechanics. Harper and Row, New York.
23. Melhem, G.A., Fisher, H.G. and Shaw, D.A. (1995) An advanced method for the estimation of reaction kinetics, scaleup, and pressure relief design, Process Safety Progress 14(1).
24. Miertus, S. and Tomasi, J. (1982) Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes. Chem. Phys. 65, 239.
25. Odian, G.G. (1991) Principles of Polymerization, chapter 6. Wiley, New York.
26. Onsager, L. (1936). Electric moments of molecules in liquids. J. Am. Chem. Soc. 58, 1486.
27. Parr, R.G. (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York.
28. Perdrew, J.P. (1995) Nonlocal density functional for exchange and correlation: theory and applications. In Density functional theory of molecules, clusters, and solids, Kluwer Academic Publishers, Dordrecht, Boston, pp. 47-66.
29. Sham, L.J. (1965) Self-consistent equations including exchange and correlation effects. Phys. Rev. 140(4A), 1133.
30. Simka, H., Hierlemann, M., Utz, M. and Jensen, K.F. (1996) Computational chemistry predictions of kinetics and major reaction pathways for germane gas-phase reactions, Journal of the Electrochemical Society 143.
31. Sites, R.D. (1965) A mechanism for and the identification of dimeric olefins arising from the pyrolysis of (-)-menthyl benzenesulfonate, PhD thesis, Brown University, USA.
32. Wong, M.W., Frisch, M.J. and Wiberg, K.B. (1991) Solvent effects. 1. The mediation of electrostatic effects by solvents. J. Am. Chem. Soc. 113, 4776.