25 Multiscale Modeling

Sunday, November 8, 2015: 3:30 PM - 6:00 PM
355B (Salt Palace Convention Center)

Many interesting phenomena involve processes that span multiple characteristic length and/or time scales. Multiscale modeling has emerged as a valuable methodology for developing analytical and computational models that describe the interplay between different scales. As such, multiscale modeling techniques are important in guiding catalyst and reactor design. Both fundamental and applied papers are invited. Especially encouraged are papers on the development, analysis or use of new analytical and computational methods that allow bridging multiple length and/or time scales. Also papers related to technological applications in the areas of (bio)catalysis and reaction engineering, reactor design, (bio)materials and related areas are solicited. Submitted papers may be in the area of molecular-based multiscale modeling (e.g., enhanced sampling or coarse-graining) or have a focus on bridging larger length and timescales.

Catalysis and Reaction Engineering Division
Computational Molecular Science and Engineering Forum (21)
Xianghong Qian Email: xqian@uark.edu
Andrew J. Adamczyk Email: adamczaj@airproducts.com

3:50 PM
(25b) Multi-Scale CFD+Kmc Simulation of Methanol Partial Oxidation over Ceria in a Fixed Bed
Qingang Xiong, Sreekanth Pannala, Stuart C. Daw, Aditya Savara and Steven H. Overbury

4:50 PM
(25e) Molecular Modeling of Pyrolysis Induced Shrinkage of Cellulose
Abdul Salam Mohammad, Joseph J. Biernacki and Scott Northrup

5:10 PM
(25f) Modeling of Diffusion and Catalytic Reactions of Gases in Highly Porous Nanolayers with Dsmc and Openfoam
Georg R. Pesch, Norbert Riefler, Udo Fritsching, Lucio Colombi Ciacchi and Lutz Mädler

5:30 PM
(25g) A Numerical Optimization Study on the Catalytic Dry Reforming of Methane in a Spatially Resolved Fixed-Bed Reactor
Thomas Eppinger, Nico Jurtz, Ravindra Aglave, Gregor D, Wehinger and Matthias Kraume
See more of this Group/Topical: Catalysis and Reaction Engineering Division