32 Multi-Scale Modeling


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
Air Products and Chemicals / Versum Materials

18195
Email: andrew.j.adamczyk@gmail.com

Co-Chair:
Tian Gu
Sabic

Email: tgu@sabic.com


Papers:
32a
First-Principles Multiscale Modeling of CO Oxidation on Polycrystalline RuO2 in a Fixed Bed Reactor
Jonathan E. Sutton, Oak Ridge National Laboratory; Juan Lorenzi, Technical University of Munich; Jaron Krogel, Oak Ridge National Laboratory; Qingang Xiong, Oak Ridge National Laboratory; Karsten Reuter, Fritz-Haber-Institut der Max-Planck-Gesellschaft; Sebastian Matera, Fritz-Haber-Institut der Max-Planck-Gesellschaft; Sreekanth Pannala, Oak Ridge National Laboratories; Aditya Savara, Oak Ridge National Laboratory
Feature Engineering of Machine-Learning Models for Metal Oxides
Zheng Li, Virginia Polytechnic Institute and State University; Hongliang Xin, Virginia Polytechnic Institute and State University
32c
Combined Quantum Mechanical and Molecular Mechanical Method for Catalyst Design on the Nu-1000 Metal-Organic Framework
Xin-Ping Wu, University of Minnesota; Laura Gagliardi, University of Minnesota; Donald G. Truhlar, University of Minnesota
32e
Multi-Scale CO2 Conversion Modelling on Cu-Based Catalysts
Matej Huš, National Institute of Chemistry Slovenia; Drejc Kopač, National Institute of Chemistry Slovenia; Neja Strah Štefančič, National Institute of Chemistry Slovenia; Damjan Lašič Jurković, National Institute of Chemistry Slovenia; Venkata Dasireddy, National Institute of Chemistry Slovenia; Blaž Likozar, National Institute of Chemistry Slovenia
32g
Parametric Studies of Steam Methane Reforming Using a Multiscale Reactor Model
Flavio da Cruz, University of California, Los Angeles; Secgin Karagoz, UCLA; Vasilios Manousiouthakis, University of California Los Angeles, Los Angeles
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division