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

Nair, S., Georgia Institute of Technology

Co-Chairs

Kim, S., Oklahoma State University
Liu, D., 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)
Gellman, A., Payne, M., Miller, J. B.

03:33 PM

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

03:51 PM

(388c) High-Throughput Prediction of Finite Temperature Free Energies of Solids
Bartel, C. J., Deml, A. M., Miller, S. L., Weimer, A., Lany, S., Musgrave, C. B., Stevanovic, V., Holder, A.

04:09 PM

(388d) First-Principles Based Design of Low Tolerance Factor Perovskites
Kang, S. G., Fennie, C. J.

04:27 PM

(388e) Descriptors and Approaches for Characterization and Screening of Inorganic Materials Databases
Zimmermann, N., Haranczyk, M.

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
Chaikittisilp, W., Muraoka, K., Okubo, T.

05:03 PM

(388g) Compilation and Analysis of the Computation-Ready, Experimental Metal-Organic Frameworks: Core MOF Version 2.0
Chung, Y. G., Bucior, B., Haldoupis, E., Zhang, H., Lin, S., Chen, J., Millisavljevic, M., Camp, J. S., Slater, B., Haranczyk, M., Sholl, D., Siepmann, J., Snurr, R.

05:21 PM

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