39 Multiscale Modeling

Sunday, November 13, 2016: 3:30 PM - 6:00 PM
Franciscan D (Hilton San Francisco Union Square)
Description:
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.

Sponsor:
Catalysis and Reaction Engineering Division

Chair:
Andrew J. Adamczyk
Email: adamczaj@airproducts.com

Co-Chair:
Xianghong Qian
Email: xianghong.qian@uark.edu


4:15 PM
(39d) Molecular-Scale Modeling of Whole Biomass Pyrolysis – Morphological Changes
Abdul Salam Mohammad, Joseph Biernacki, Scott Northrup and Derek Cashman

4:45 PM
(39f) Multiscale Simulation of Heterogeneous Catalysis: Butadiene Hydrogenation from Molecular Reaction Steps to the Fluid Flow
Phillippe Sautet, Ludovic Briquet, Céline Chizallet, Pascal Raybaud, Jean-Marc Schweitzer, Jan J. Verstraete, Anthony Wachs, Matthieu Rolland and Abdelkader Hammouti

5:15 PM
(39h) An Experimental and CFD Based Study of the Pt-Catalyzed NH3-Oxidation in Different Scales
Thomas Heydt, Artur Wiser, Dirk Born, Alfons Drochner, Herbert Vogel and Martin Votsmeier

5:30 PM
(39i) How Accurate Is the Mean-Field Approximation for Catalytic Kinetics?
Michail Stamatakis, Bernardo Oyarzún and Richard Baochang Wang
See more of this Group/Topical: Catalysis and Reaction Engineering Division