2025 AIChE Annual Meeting

Session: Accelerated Discovery of Inorganic Materials: High-Throughput Experiments, Modeling, and Data Science

This session focuses on accelerated discovery and synthesis of inorganic materials for targeted applications through high-throughput screening using experimental, computational or AI/machine-learning techniques.

Chair

Diego A. Gómez-Gualdrón, Texas A&M University

Co-Chairs

Kaihang Shi, Northwestern University

Presentations

03:30 PM

(30a) Optimization of Calcination Techniques for Enhanced Material Properties in Electrode and Electrolyte Powders for Solid Oxide Electrolysis Cell (SOEC) Production.
Logan Proud, Brandon Robinson, Hongwei Liu, Tugrul Yumak, Javier Mena, Edward Sabolsky, Jianli Hu

03:46 PM

(30b) Data-Driven Robotic Nanocrystal Synthesis
Jinge Xu, Milad Abolhasani

04:18 PM

(30d) Using Machine Learning Interatomic Potentials to Guide the Additive Manufacturing of Ductile Tungsten-Based Refractory Alloys
Kareem Abdelmaqsoud, Daniel Sinclair, Amaranth Karra, S. Mohadeseh Taheri-Mousavi, Bryan Webler, John Kitchin

04:34 PM

(30e) Charting the Large Chemical Space of Zintl Phases Using Graph Neural Networks
Prashun Gorai

04:50 PM

(30f) A Curated Database for Pure-Silica Zeolites
Prerna Prerna, J. Ilja Siepmann

05:06 PM

(30g) Enhancing CO2 Capture in Porous Liquids through Surface Modification of ZIF-8
Dennis Robinson Brown

05:22 PM

(30h) Rejuvenating Digital Discoveries of Metal-Organic Frameworks: In-Silico Screening, Fine-Tuning Featurization and Diversity-Driven Machine Learning
Xiaoyu Wu, Jianwen Jiang

05:38 PM

(30i) Data-Driven Discovery of Water-Stable Metal-Organic Frameworks with High Water Uptake Capacity
Akash Ball, Gianmarco Terrones, Shuwen Yue, Heather Kulik