2023 AIChE Annual Meeting

Session: Faculty Candidates in CoMSEF/Area 1a, Session 1

Chair

Co-Chair

Palmer, J., University of Houston

Presentations

08:00 AM

(362a) Modeling Supported Sub-Nanometer Clusters Via Actively Trained Machine Learning Potentials and Global Optimization
Khan, S. A.

08:10 AM

(362b) Engineering Peptides through Molecular Simulations, Machine Learning and Optimization Methods for Biological and Clean Energy Applications
Wang, Y.

08:20 AM

(362c) Dynamic Behavior of Protein-Inspired Heteropolymers
Hilburg, S., Jin, T., Alexander-Katz, A.

08:30 AM

(362d) Computational Approach for Structure Generation of Anisotropic Particles (CASGAP) with Applications for Small Angle Scattering Analysis and Structural Color
Gupta, N., Jayaraman, A.

08:40 AM

(362e) Calculating Pairwise Similarity of Polymer Ensembles Via Earth Mover's Distance
Shi, J., Walsh, D., Audus, D. J., Olsen, B.

08:50 AM

(362f) Machine Learned Interatomic Potentials for Rapidly Exploring Organic Reactions
Anstine, D. M.

09:00 AM

(362g) Understanding the Mechanisms of Crystallization and Reconfiguration of Anisotropic Nanoparticle Superlattices
Ye, X., Moore, T., Dwyer, T., Zhong, Y., Chen, J., Glotzer, S. C.

09:10 AM

(362h) Rationalizing Euclidean Assemblies of Hard Polyhedra from Tessellations in Curved Space
Schönhöfer, P., Mao, X., Sun, K., Glotzer, S.

09:20 AM

(362i) Advancing Catalyst Design through Insights from Computational Modeling of Heterogeneous Catalysis
Mandal, S. C.

09:30 AM

(362j) Water Reorganization Drives Liquid—Liquid Phase Separation
Chen, S., Wang, Z. G.

09:40 AM

(362k) Grand Canonical Potential Kinetics (GCP-K) for Electrochemical Reactions from Quantum Mechanics
Hossain, M. D.

09:50 AM

(362l) Molecular Simulations and Machine Learning of Materials for Carbon Dioxide Capture, Conversion, and Storage
Dasgupta, N., Ho, T.

10:00 AM

(362m) Theory-Guided Design of Sustainable Separation of Metals
Chaudhuri, S.

10:10 AM

(362n) Spin-Ising Potts Model for Network Structure Prediction in Regular Arrays of Engineered Nanoparticles
Wei, X., Hernandez, R.

10:20 AM

(362o) Rational Catalyst Design at Atomic Scales through Physics and Machine Learning-Based Insights Towards Energy and Sustainable Applications
Deo, S.