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Application of Numerical Methods in Chemical Process Engineering

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Scientific Computing in Chemical Engineering

Abstract

Numerical methods in chemical engineering deal with a broad range of problems starting from calculations on atomic or molecular level to the optimization of complete chemical plants. From an engineer’s point of view, we will expound the following subjects:

  • quantum mechanical calculations of atoms and molecules

  • numerical treatment of chemical reaction kinetics

  • transport processes

  • mathematical description of unit operations

  • stationary and instationary simulation and optimization of chemical plants

Because of this extensive field we will have to refer to other overview papers.

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References

  1. Kutzelnigg, W., 1993, Einführung in die theoretische Chemie 2. VCH, Weinheim

    Google Scholar 

  2. Szabo, A., Ostlund, N.S., 1982, Modern Quantum Chemistry. McGraw Hill, New York

    Google Scholar 

  3. McWeeny, J., 1992, Methods of Molecular Quantum Mechanics. Academic Press, New York (2nd Ed.)

    Google Scholar 

  4. Diercksen, G.H.F., Wilson, S. (Eds.), 1983, Methods in Computational Molecular Physics. Reidel, Dordrecht

    Google Scholar 

  5. Davidson, E.R., 1975, J. Comput. Phys. 17, 87

    Article  Google Scholar 

  6. van Santen, R., 1991, Theoretical heterogeneous Catalysis. World Scientific, Singapore

    Google Scholar 

  7. Yoshida, S., Sakaki, S., Kobayashi, H., 1994, Electronic Processes in Catalysis. VCH, Weinheim

    Google Scholar 

  8. Kryachko, E.S., Ludena, E.V., 1990, Energy Density Functional Theory of Many- Electron Systems. Kluwer Academic Publ., Dordrecht

    Book  Google Scholar 

  9. Seminario, J.M., Politzer, P., 1995, Modern Density Functional Theory - A Tool for Chemistry. Elsevier, Amsterdam

    Google Scholar 

  10. Parr, R.G., Yang, W., 1989, Density-functional Theory of Atoms and Molecules. Oxford University Press, Oxford

    Google Scholar 

  11. Pyykko, P., 1988, Chem. Rev. 88, 563

    Google Scholar 

  12. Allen, M.P., Tildesley, D.J., 1993, Computer Simulation of Liquids. Clarendon Press, Oxford

    Google Scholar 

  13. Binder, K.; Heermann, D.W., 1988, Monte Carlo Simulation in Statistical Physics. Springer-Verlag, Heidelberg

    Google Scholar 

  14. Rubinstein, R.Y., 1981, Simulation and the Monte Carlo Method. John Wiley, New York

    Google Scholar 

  15. Kaios, M.H. and Whitlock, P.A., 1986, Monte Carlo Methods Vol. 1: Basics. John Wiley, New York

    Google Scholar 

  16. Heermann, D.W., 1986, Computational Simulation Methods in Theoretical Physics. Springer-Verlag, Berlin

    Google Scholar 

  17. Hinderer, J. and Keil, F.J., 1996, Chem. Eng. Sci. (accepted)

    Google Scholar 

  18. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.M. and Teller, E., 1953, J. Chem. Phys. 21, 1087

    Google Scholar 

  19. Berne, B.J. (Eds.), 1977, Statistical Mechanics. Plenum Press, New York

    Google Scholar 

  20. Hoover, W.G., 1986, Molecular Dynamics. Lecture Notes in Physics, Vol. 258, Springer-Verlag, Heidelberg

    Google Scholar 

  21. Van Gunsteren, W.F. and Berendsen, H.J.C., 1990, Angew. Chem. 102, 1020

    Google Scholar 

  22. Dunn, J.H. and Lambrakos, S.G., 1994, J. Comput. Phys. I II, 15

    Google Scholar 

  23. Bolton, K., and Nordholm, S., 1994, J. Comput. Phys. 113, 320

    Google Scholar 

  24. Plimpton, S., 1985, J. Comput. Phys. 117, 1

    Google Scholar 

  25. Bakker, A.F., Gilmer, G.H., Grabow, M.H. and Thompson, K., 1990, J. Comput. Phys. 90, 313

    Google Scholar 

  26. Bock, H.G., 1981, in Ebert, K.H., Deuflhard, P. and Jager, W. (Eds.): Modelling of Chemical Reaction Systems, Springer Series in Chemical Physics, Vol. 18, Springer- Verlag, Heidelberg, S. 102

    Google Scholar 

  27. Deuflhard, P. and Nowak, U., 1986, Ber. Bunsenges. Phys. Chem. 90, 940

    Google Scholar 

  28. Nowak, U. and Deuflhard, PI, 1985, Appl. Num. Math. 1, 59

    Google Scholar 

  29. Bader, G. and Deuflhard, P., 1983, Numer. Math. 41, 373

    Google Scholar 

  30. Hairer, E. and Wanner, G., 1991, Solving Ordinary Differential Equations I I. Stiff and Differential-Algebraic Problems. Springer-Verlag, Heidelberg

    Google Scholar 

  31. Deuflhard, P. and Bornemann, F., 1994, Numerische Mathematik I I. Walter de Gruyter, Berlin

    Google Scholar 

  32. Michelsen, M.L., 1976, AIChEJ. 22, 594

    Google Scholar 

  33. Hairer, E.; N0rsett, S.P. and Wanner, G., 1993, Solving Ordinary Differential Equations I. Nonstiff Problems. Springer-Verlag, Heidelberg

    Google Scholar 

  34. Schiesser, W.E., 1994, Computational Mathematics in Engineering and Applied Science: ODE, DAEs, and PDEs. CRC Press, London

    Google Scholar 

  35. Kahaner, D., Moler, C. and Nash, S., 1989, Numerical Methods and Software. Prentice Hall, Englewood Cliffs, N.Y.

    Google Scholar 

  36. Lapidus, L., Pinder, G.F., 1982, Numerical Solution of Partial Differential Equations in Science and Engineering, John Wiley. New York

    Google Scholar 

  37. Ames, W.F., 1992, Numerical Methods for Partial Differential Equations, Academic Press, New York (3rd Ed.)

    Google Scholar 

  38. Unger, J., Kroner, A. and Marquardt, W., 1995, Computers chem. Engng. 19, 867

    Google Scholar 

  39. Froment, G.F., Bischoff, K.B., 1990, Chemical Reactor Analysis and Design. John Wiley, New York

    Google Scholar 

  40. King, J.C., 1980, Separation Processes. McGraw Hill, New York (2nd Ed.)

    Google Scholar 

  41. Holland, C.D. and Liapis, 1983, Computer Methods for Solving-Dynamic Separation Problems. McGraw Hill, New York

    Google Scholar 

  42. Bird, R.B., Stewart, W.E. and Lightfoot, E.N., 1960, Transport Phenomena. John Wiley, New York

    Google Scholar 

  43. Slattery, J.C., 1990, Interfacial Transport Phenomena. Springer-Verlag, Heidelberg

    Google Scholar 

  44. Taylor, R. and Krishna, R., 1993, Multicomponent Mass Transfer. Hohn Wiley, New York

    Google Scholar 

  45. Krylov, N.V., 1995, Introduction to the Theory of Diffusion Processes. Amercian Mathem. Soc., Providence R. I.

    Google Scholar 

  46. Mason, E.A. and Malinauskas, A.P., 1983, Gas Transport in Porous Media: The Dusty- Gas Model. Elsevier, Amsterdam

    Google Scholar 

  47. Rieckmann, C. and Keil, F.J. (see this volume)

    Google Scholar 

  48. Deuflhard, P. and Hohmann, A., 1993, Numerische Mathematik I. Walter de Gruyter, Berlin

    Google Scholar 

  49. Golub, G.H. and Van Loan, C.F., 1989, Matrix Computations. The Johns Hopkins University Press, Baltimore

    Google Scholar 

  50. Axelsson, O., 1994, Iterative Solution Methods. Cambridge Univ.-Press, Cambridge

    Google Scholar 

  51. Barrett, R., Berry, M., Chan, T., Demmel, J., Donato, J., Dongarra, J., Eijkhout, V., Pozo, R., Romine, C. and Van der Vorst, H., 1994, TEMPLATES for the Solution of Linear Systems: Building Blocks for Iterative Methods. SIAM, Philadelphia

    Google Scholar 

  52. Stauffer, D. and Aharony, A., 1992, Introduction to Percolation Theory. Taylor & Francis, London

    Google Scholar 

  53. Lohmann, T., Bock, H.G., Schloder, J.P., 1992, Ind. Eng. Chem. Res. 31, 54

    Google Scholar 

  54. Michelsen, M.L., 1984, Fluid Phase Equil. 16, 57

    Google Scholar 

  55. Michelsen, M.L., 1980, Fluid Phase Equil. 4, 1

    Google Scholar 

  56. Allgower, E. and Georg, K., 1980, SIAM Rev. 22, 28

    Google Scholar 

  57. Wayburn, T.L. and Seader, J.D., 1984, in Westerberg, A.W. and Chien, H.H. (Eds.), Proc. Conf. On Found. Computer-Aided Process Design (CACHE), p. 765

    Google Scholar 

  58. Kovach, J.W. and Seider, W.D., 1987, Computers Chem. Eng. 11, 593

    Google Scholar 

  59. Doolen, G.D. (Ed.), 1989, Lattice Gas Methods for PDEs. Addison-Wesley, New York

    Google Scholar 

  60. Doolen, G.D. (Ed.), 1990, Lattice Gas Methods for PDEs: Theory, Applications and Hardware. Physica D 47

    Google Scholar 

  61. Chen, S.; Dawson, S.P., Doolen, G.D., Janecky, D.R. and Lawniczak, A., 1995, Computers Chem. Eng. 19, 617

    Google Scholar 

  62. Watson, L.T., Billupps, S.C. and Morgan, A.P., 1987, ACM Trans. Math. Software 13, 281

    Google Scholar 

  63. Morgan, A.P., 1987, Solving Polynomial Systems using Continuation for Engineering and Scientific Problems. Prentice Hall, Englewood Cliffs.

    Google Scholar 

  64. Seader, J.D., Kuno, M., Lin, W.-J., Johnson, S.A., Unsworth, K. and Wiskin, J.W., 1990, Computers Chem. Eng. 14, 71

    Google Scholar 

  65. Kubicek, M. and Marek, M., 1983, Computational Methods in Bifurcation Theory and Dissipative Structures. Springer-Verlag, Heidelberg

    Google Scholar 

  66. Doedel, E.J., 1986, AUTO: Software for Continuation and Bifurcation Problems in Ordinary Differential Equations. Concordia University, Montreal

    Google Scholar 

  67. Holodniok, M. and Kubicek, M., 1984, J. Comput. Phys. 55, 254

    Google Scholar 

  68. Paloschi, J.R., 1994, Computers Chem. Eng. 18 (Suppl.), S201

    Google Scholar 

  69. Reinboldt, W. and Burkhardt, J,. 1983, ACM Trans. Math. Software 9, 215

    Google Scholar 

  70. More, J.J., 1990, in: Allgower, E.L. and Georg, K. (Eds.), Computational Solution of Nonlinear Systems of Equations. Amer. Math. Soc., p. 723

    Google Scholar 

  71. Patankar, S.V., 1980, Numerical Heat Transfer and Fluid Flow. Hemisphere, New York

    Google Scholar 

  72. Patankar, S.V., 1988, J. Heat Transfer 110, 1037

    Google Scholar 

  73. Wesseling, PI, 1991, An Introduction to Multigrid Methods. John Wiley, New York

    Google Scholar 

  74. Bequette, B.W., 1991, Ind. Eng. Chem. Res. 30, 1391

    Google Scholar 

  75. ASPEN PLUS; 1988, User Guide, Aspen Technology, Cambridge, MA

    Google Scholar 

  76. Perkins, J.D., Sargent, R.W.H., 1982, AICHE Sym. Ser. 78 (No. 214), 1

    Google Scholar 

  77. Schuler, H. (Ed.), 1995, Prozefisimulation. VCH, Weinheim

    Google Scholar 

  78. Westerberg, A.W., Hutchinson, H.P., Motard, R.L. and Winter, P., 1979, Process flowsheeting. Cambridge University Press, Cambridge

    Google Scholar 

  79. Kroner,A., Holl, P., Marquardt, W., Gilles, E.-D., 1990, Computers Chem. Eng. 14, 1289

    Google Scholar 

  80. Rosen, E.M., 1980, in: Computer Applications to Chemical Engineering (Squires, S. and Reklaitis, G.V. (Eds.). ACS Monograph 124, 3

    Google Scholar 

  81. Petzold, L., 1982, SIAM J. Sci. Comput. 3, 367

    Google Scholar 

  82. Pantelides, C.G., Gritsis, D., Morison, K.R. and Sargent, R.W.H., 1988, Computers Chem. Eng. 12, 449

    Google Scholar 

  83. Byrne, G.D. and Ponzi, P.R., 1988, Computers Chem. Eng. 12, 377

    Google Scholar 

  84. Bock, H.G., Schloder, J.P. and Schulz, V.H., 1995, in [77], p. 35

    Google Scholar 

  85. Hindmarsh, A.C., 1980, ACM-Signum Newsletters 15, 10

    Google Scholar 

  86. Hindmarsh, A.C., 1983, in: Steplemen, R.S. (Ed.): Scientific Computing. North Holland, Amsterdam

    Google Scholar 

  87. Petzold, L.R., 1982, SIAM J. Sci. Stat. Comput. 3, 367

    Google Scholar 

  88. Deuflhard, P. Hairer, E. and Zugck, J., 1987, Numer. Math. 51, 501

    Google Scholar 

  89. Hairer, E., Lubich, P.C. and Roche, M., 1989, The Numerical Solution of Differential- Algebraic Systems by Runge-Kutta Methods. Springer - Verlag, Heidelberg

    Google Scholar 

  90. Caracotsios, M. and Stewart, W.E., 1995, Computers Chem. Eng. 19, 1019

    Google Scholar 

  91. Bachmann, R., Brail, L., Mrziglod, Th. and Pallaske, U., 1990, Computers Chem. Eng. 14, 1271

    Google Scholar 

  92. Mattson, S.E. and Soderlind, G., 1993, SIAM J. Sci. Comput. 14, 677

    Google Scholar 

  93. Pantelides, C.C., 1988, SIAM J. Sci. Stat. Comput. 9, 213

    Google Scholar 

  94. Parker, A.L. and Hughes, R.R., 1981, Computers Chem. Engng. 5, 123

    Google Scholar 

  95. Biegler, L.T. and Hughes, R.R., 1981, Chem. Eng. Prog. 77, 76

    Google Scholar 

  96. Biegler, L.T., 1988, Computers Chem. Engng. 12, 357

    Google Scholar 

  97. Schmidt, C. and Biegler, L.T., 1994, Trans IChemE 72, 382

    Google Scholar 

  98. Floudas, C, and Visweswaran, V., 1990, Computers Chem. Engng. 14, 1397

    Google Scholar 

  99. Horst, R., Pardalos, P.M. and Thoai, N.V., 1995, Introduction to Global Optimization. Kluwer Academic Publ., Dordrecht

    Google Scholar 

  100. Horst, R. and Tuy, H., 1993, Global Optimization. Springer-Verlag, Heidelberg

    Google Scholar 

  101. Ryoo, H.S. and Sahinidis, N.V., 1995, Computers Chem. Engng. 19, 551

    Google Scholar 

  102. Luus, R., 1989, Hung. J. Ind. Chem. 17, 523

    Google Scholar 

  103. Hartig, F. and Keil, F. J., 1993, Hung. J. Ind. Chem. 21, 101

    Google Scholar 

  104. Hartig, F. and Keil, F. J., 1993, Ind. Eng. Chem. Res. 32, 424

    Google Scholar 

  105. Hartig, F., Keil, F. J., and Kafarov, V.V., 1996, Theoret. Found. Chem. Eng. (In press)

    Google Scholar 

  106. Salkin, H.M., 1975, Integer Programming. Addison-Wesley, Reading (MA )

    Google Scholar 

  107. Gusta, O.K. and Ravindran, V., 1985, Management Science 31, 1533

    Google Scholar 

  108. Geoffrion, A.M., 1972, J. Optim. Theor. Appl. 10, 237

    Google Scholar 

  109. Duran, M. A. and Grossmann, I.E., 1986, Math. Progr. 36, 307

    Article  Google Scholar 

  110. Fletcher, R. and Leyffer, S., 1994, Math. Progr. 66, 327

    Article  Google Scholar 

  111. Quesada, I. and Grossmann, I.E., 1992, Computers Chem. Eng. 16, 937

    Article  CAS  Google Scholar 

  112. Westerlund, T. and Petterson, F., 1992, A Cutting Plane Method for Solving Convex MINLP Problems. Report 92-124-A, Process Design Laboratory, Abo Akademi

    Google Scholar 

  113. Grossmann, I.E. and Kravanja, Z., 1995, Computers Chem. Engng. 19 (Suppl.), 189

    Article  Google Scholar 

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Keil, F.J. (1996). Application of Numerical Methods in Chemical Process Engineering. In: Keil, F., Mackens, W., Voß, H., Werther, J. (eds) Scientific Computing in Chemical Engineering. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80149-5_11

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  • DOI: https://doi.org/10.1007/978-3-642-80149-5_11

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