Abstract

MORALES MEDINA, Giovanni  and  MARTINEZ REY, Ramiro. MOLECULAR AND MULTISCALE MODELING: REVIEW ON THE THEORIES AND APPLICATIONS IN CHEMICAL ENGINEERING. C.T.F Cienc. Tecnol. Futuro [online]. 2009, vol.3, n.5, pp.205-224. ISSN 0122-5383.

We call molecular modeling to the application of suitable laws in the analysis of phenomena occurred at scales less than those accounted for by the macroscopic world.  Such different scales (including micro-, meso- and macroscales), can be linked and integrated in order to improve understanding and predictions of complex physical chemistry phenomena, thus originating a global or multiscale analysis. A considerable amount of chemical engineering phenomena are complex due to the interrelation among these different realms of length and time. Multiscale modeling rises as an alternative for an outstanding mathematical and conceptual representation of such phenomena. This adequate representation may help to design and optimize chemical and petrochemical processes from a microscopic point of view. Herein we present a brief introduction to both molecular and multiscale modeling methods. We also comment and examine opportunities for applying the different levels of modeling to the analysis of industrial problems. The fundamental mathematical machinery of the molecular modelling theories is presented in order to motivate the study of these new engineering tools. Finally, we show a classification of different strategies for applying multilevel analysis, illustrating various examples of each methodology.

Keywords : multiscale modeling; molecular modeling; quantum chemistry; DFT; ab initio; molecular mechanics; QM/MM.

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