Engineering multiscale computational

The fourth objective includes the need to use multiscale computational chemical engineering in real-life situations. 

De Angelis F. (2007)—A vaiiationally consistent formulation of nonlocal plasticity, Int. Journal for Multiscale Computational Engineering, Vol. 5 (2), pp. 105-116, New York. 

Science in 2004 that have been dedicated to Complex Systems and Multi-scale Methodology, the forth issue of the 29th volume in Computers in Chemical Engineering on Multiscale Simulation published in 2005, the Springer-Verlag IMA edited book on Dispersive Transport Equations and Multiscale Models resulting from a related workshop, numerous workshops, and a topical conference on Multiscale Analysis in the 2005 AIChE meeting, just to mention a few. 

J. Butter (2004) Large Scale Density Functional Calculations. In Multiscale Modelling and Simulation, eds. S. Attinger and P. Koumoutsakos Springer, Beidelberg. Lecture Notes in Computational Science and Engineering, p. 39... 

In general, previous experimental values and computational data can be used to estimate the kinetic parameters needed for a KMC-based simulation. These parameters may be improved and adjusted after KMC simulation, if an initially identified reaction mechanism is shown to be insufficient to capture the experimental behavior. Most importantly, the DFT+KMC multiscale simulation approach establishes a well-defined pathway for taking atomistic-level details and reaching lab-level experimental results, which can be used to accelerate the discovery process and enhance engineering design. 

The main objective of this work is to discuss recent developments in molecular simulation, multiscale simulation and multiscale systems engineering, and how these developments enable the targeted design of processes and products at the molecular scale. The control of events at the molecular scale is critical to product quality in many new applications in medicine, computers and manufacturing. 

Multiscale Modeling and Simulation-volume 39 of Lecture Notes in Computational Science and Engineering Springer-Verlag Berlin, Heidelberg,... 

Taufer. M.. Armen, R., Chen, J.,Teller, P., and Brooks, C. (2009) Computational multiscale modeling in protein-ligand docking. IEEE Engineering in Medicine and Biology Magazine, 28, 58—69. 

Kiparissides C, Pladis P, Moen 0. From Polyethylene Rheology Curves to Molecular Weight Distributions. In Laso M, Perpete EA, editors. Multiscale Modelling of Polymer Properties, Computer-Aided Chemical Engineering. Volume... 

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