2016 AIChE Annual Meeting

Session: Accelerated Discovery and Development of Inorganic Materials

This session targets the increasing work on high-throughput computational/experimental screening, selection, evaluation, and genomics of inorganic materials.

Chair

Sankar Nair, Georgia Institute of Technology

Co-Chairs

Seokjhin Kim, Oklahoma State University
Dongxia Liu, University of Maryland

Presentations

03:15 PM

(388a) High Throughput Analysis of Alloy Corrosion Across Composition Space: AlxFeyNi1-X-Y (x = 0 → 1, y = 0 → 1-x)
Andrew Gellman, Matthew Payne, James B. Miller

03:33 PM

(388b) A Novel Route to Phase Diagrams: Recovering 0 Kelvin Hamiltonian Parameters from High-Temperature Disordered Phases
Elizabeth Decolvenaere, Michael Gordon, Anton Van der Ven

03:51 PM

(388c) High-Throughput Prediction of Finite Temperature Free Energies of Solids
Christopher J. Bartel, Ann M. Deml, Samantha L. Miller, Alan Weimer, Stephan Lany, Charles B. Musgrave, Vladan Stevanovic, Aaron Holder

04:09 PM

(388d) First-Principles Based Design of Low Tolerance Factor Perovskites
Sung Gu Kang, Craig J. Fennie

04:27 PM

(388e) Descriptors and Approaches for Characterization and Screening of Inorganic Materials Databases
Nils Zimmermann, Maciej Haranczyk

04:45 PM

(388f) Towards More Complete Energy Landscapes of Zeolites: The Energetics of Zeolites with Comprehensive Ranges of Framework Topologies and Different Substituting Tetrahedral Atoms
Watcharop Chaikittisilp, Koki Muraoka, Tatsuya Okubo

05:03 PM

(388g) Compilation and Analysis of the Computation-Ready, Experimental Metal-Organic Frameworks: Core MOF Version 2.0
Yongchul G. Chung, Benjamin Bucior, Emmanuel Haldoupis, Hongda Zhang, Sanliang Lin, Jiayi Chen, Marija Millisavljevic, Jeffrey S. Camp, Ben Slater, Maciej Haranczyk, David Sholl, Joern Siepmann, Randall Snurr

05:21 PM

(388h) Synthesis of MOF-74(Ni) Using Segmented-Flow and Microwave-Assisted Methods with Chemical Modulation
Gustavo Albuquerque, Gregory S. Herman