2025 AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Contributions describing recent advances in the application of multi-scale methodologies methods to any target area.

Chair

Co-Chairs

Presentations

08:00 AM

(389ci) Multi-Scale Modelling of Stainless-Steel Corrosion By Ammonia Combustion
Sevy Harris, Mari Isagoda, Yoshihiko Tsuchiyama, Richard West

08:13 AM

(59b) A Coarse-Grained Model for Predicting Small-Molecule Partitioning into Biomolecular Condensates
Alina Emelianova, Pablo L. Garcia, Daniel Tan, Jerelle Joseph

08:26 AM

(59c) Evaluating Implicit Versus Explicit Solvent Models in Glycan Simulations
Simran Pandey, Srirupa Chakraborty

08:39 AM

(59d) Machine Learning-Based Probabilistic Backmapping for Multiscale Modeling of Phenylalanine Dipeptide Assembly
Abhinaw Kumar, Sage Paschall, Jacob Monroe

08:52 AM

(59e) A Scalable Coarse-Grained Chromatin Model with Specific Molecular Recognition
Hesam Arabzadeh, Dmitri Kireev

09:05 AM

(59f) Studying the Interplay of Substrate Dynamics and Electronic Structure for Predicting the Yield of Abiotic Ketone Reduction in Carbonic Anhydrase
Anh Thi Phuong Nguyen, Heather Kulik

09:18 AM

(59g) Active Self-Assembly Via Spatiotemporally Correlated Noise
Layne Frechette, Aparna Baskaran, Michael F. Hagan

09:31 AM

(59i) Deciphering Self-Assembly Mechanisms of IRMOF-n-Inspired Three-Dimensional Cubic-Symmetry Nanoporous Crystals from Multiscale Simulations
Katherine Ardila, Tsung Wei Liu, Diego Gomez Gualdron, Alexander J. Pak

09:44 AM

(59j) Modified Gaussian Renormalized Fluctuation Theory for Electrolytes at Interfaces
Nikhil Agrawal, Rui Wang

09:57 AM

(59k) Systematic Coarse-Graining of Atomistic Tetra-Poly(ethylene glycol) to Model Gelation
Chase Petix, Tyla Holoman, Thomas Truskett, Michael Howard