2023 AIChE Annual Meeting

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

Chair

Co-Chair

Jeremy Palmer, University of Houston

Presentations

08:00 AM

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

08:10 AM

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

08:20 AM

(362c) Dynamic Behavior of Protein-Inspired Heteropolymers
Shayna Hilburg, Tianyi Jin, Alfredo Alexander-Katz

08:30 AM

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

08:40 AM

(362e) Calculating Pairwise Similarity of Polymer Ensembles Via Earth Mover's Distance
Jiale Shi, Dylan Walsh, Debra J. Audus, Bradley Olsen

08:50 AM

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

09:00 AM

(362g) Understanding the Mechanisms of Crystallization and Reconfiguration of Anisotropic Nanoparticle Superlattices
Xingchen Ye, Timothy Moore, Tobias Dwyer, Yaxu Zhong, Jun Chen, Sharon C. Glotzer

09:10 AM

(362h) Rationalizing Euclidean Assemblies of Hard Polyhedra from Tessellations in Curved Space
Philipp Schönhöfer, Xiaoming Mao, Kai Sun, Sharon Glotzer

09:20 AM

(362i) Advancing Catalyst Design through Insights from Computational Modeling of Heterogeneous Catalysis
Shyama Charan Mandal

09:30 AM

(362j) Water Reorganization Drives Liquid—Liquid Phase Separation
Shensheng Chen, Zhen-Gang Wang

09:40 AM

(362k) Grand Canonical Potential Kinetics (GCP-K) for Electrochemical Reactions from Quantum Mechanics
Md Delowar Hossain

09:50 AM

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

10:00 AM

(362m) Theory-Guided Design of Sustainable Separation of Metals
Subhajyoti Chaudhuri

10:10 AM

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

10:20 AM

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