Classification and analysis of integrating frameworks in multiscale modelling

Chemical engineers are turning to multiscale modelling to extend traditional modelling approaches into new application areas and to achieve higher levels of detail and accuracy. There is, however, little advice available on the best strategy to use in constructing a multiscale model. This paper presents a starting point for the systematic analysis of multiscale models by defining several integrating frameworks for linking models at different scales. It briefly explores how the nature of the information flow between the models at the different scales is influenced by the choice of framework, and presents some restrictions on model-framework compatibility. The concepts are illustrated with reference to the modelling of a catalytic packed bed reactor. (C) 2004 Elsevier Ltd. All rights reserved.

[1]  Ian T. Cameron,et al.  Model Transformations in Multi Scale Modelling , 2002 .

[2]  O'Connell,et al.  Molecular dynamics-continuum hybrid computations: A tool for studying complex fluid flows. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[3]  Lanny D. Schmidt,et al.  The engineering of chemical reactions , 1997 .

[4]  Jan J. Lerou,et al.  Chemical reaction engineering : A multiscale approach to a multiobjective task , 1996 .

[5]  O. Levenspiel Chemical Reaction Engineering , 1972 .

[6]  A. Patera,et al.  Heterogeneous Atomistic-Continuum Representations for Dense Fluid Systems , 1997 .

[7]  Ajit V. Sapre,et al.  Core of Chemical Reaction Engineering: One Industrial View , 1995 .

[8]  A. Brandt Multiscale Scientific Computation: Review 2001 , 2002 .

[9]  J. Q. Broughton,et al.  Concurrent coupling of length scales: Methodology and application , 1999 .

[10]  Mica Grujicic,et al.  Multi-length scale modeling of CVD of diamond Part II A combined atomic-scale/grain-scale analysis , 2000 .

[11]  Werner,et al.  Complexity in natural landform patterns , 1999, Science.

[12]  Mica Grujicic,et al.  Multi-length scale modeling of CVD of diamond Part I A combined reactor-scale/atomic-scale analysis , 2000 .

[13]  Jean-Claude Charpentier,et al.  The triplet "molecular processes-product-process" engineering: the future of chemical engineering ? , 2002 .

[14]  Ignacio E. Grossmann,et al.  Research challenges in process systems engineering , 2000 .

[15]  Constantinos C. Pantelides,et al.  New challenges and opportunities for process modelling , 2001 .

[16]  Wolfgang Marquardt,et al.  Fully adaptive model size reduction for multicomponent separation problems , 1997 .

[17]  Wolfgang Marquardt,et al.  Adaptive model reduction and simulation of thermal cracking of multicomponent hydrocarbon mixtures , 2000 .

[18]  Ian T. Cameron,et al.  Challenges in Multiscale Modelling and its Application to Granulation Systems , 2008 .

[19]  Guo,et al.  The multi-scale attribute of transport and reaction systems , 2001 .

[20]  Jinghai Li,et al.  Multiscale nature of complex fluid-particle systems , 2001 .

[21]  Ian T. Cameron,et al.  A formal representation of assumptions in process modelling , 2001 .

[22]  D. Noble Modeling the Heart--from Genes to Cells to the Whole Organ , 2002, Science.

[23]  Ian T. Cameron,et al.  Construction of minimal models for control purposes , 2003 .

[24]  Dimitrios Maroudas,et al.  Multiscale modeling of hard materials: Challenges and opportunities for chemical engineering , 2000 .

[25]  Gregory Stephanopoulos Chemical and Biological Engineering , 2003 .

[26]  Wolfgang Cramer,et al.  Scaling Issues in Forest Succession Modelling , 2000 .

[27]  Ronald G. Prinn,et al.  Linking local air pollution to global chemistry and climate , 2000 .

[28]  Edward L Cussler,et al.  Chemical product engineering , 2003 .

[29]  John H. Cushman,et al.  The Physics of Fluids in Hierarchical Porous Media: Angstroms to Miles , 1997 .

[30]  Michael Ortiz,et al.  Mixed Atomistic-Continuum Models of Material Behavior: The Art of Transcending Atomistics and Informing Continua , 2001 .

[31]  G. Froment,et al.  Parametric sensitivity and runaway in fixed bed catalytic reactors , 1970 .

[32]  Garry D. Peterson Scaling Ecological Dynamics: Self-Organization, Hierarchical Structure, and Ecological Resilience , 2000 .

[33]  L. D. Danny Harvey,et al.  Upscaling in Global Change Research , 2000 .