2020 Virtual AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Diego Gomez Gualdron, Colorado School of Mines

Co-Chair

Harish Vashisth, University of New Hampshire

Presentations

08:00 AM

(86a) Advanced Monte Carlo Techniques for Simulating Xylene Isomer Separations in One-Dimensional Metal-Organic Frameworks
Randall Snurr, Zhao Li

08:15 AM

(86b) Effectiveness of Free Energy and Other Crystal Descriptors to Assess MOF Synthesizability: To What Extent Is Thermodynamics Enough?
Ryther Anderson, Diego Gomez Gualdron

08:30 AM

(86c) An Atomistic Lattice Dynamics Approach for Free Energy Calculations within Crystal Structure Prediction Studies
Stefanos Konstantinopoulos, Isaac J. Sugden, Susan M. Reutzel-Edens, Claire S. Adjiman, Constantinos C. Pantelides

08:45 AM

(86d) Accelerated Saddle Point Refinement with Sella
Eric Hermes, Judit Zádor, Khachik Sargsyan, Habib Najm

09:00 AM

(86e) Revisiting Electrochemical CO2 Reduction on Copper Via Embedded Correlated Wavefunction Theory
Qing Zhao, Emily A. Carter

09:15 AM

(86f) Explicit Solvent Hybrid QM Simulations Embedded in the Quantum-Based Polarizable Reactive Force Field
Saber Naserifar, William A. Goddard III

09:30 AM

(86g) Predicting the Structure of Lanthanide-Ligand Complexes in Solution with Ab Initio Molecular Dynamics
David Cantu

09:45 AM

(86h) Development of New Coarse-Grained Water Model Using a Hybrid Coarse-Graining Approach
Mark Gordon, Sergiy Markutsya

10:00 AM

(86i) Let's Not Use Histograms: Bayesian Inference of Potentials of Mean Force with Umbrella Sampling and Multistate Reweighting
Michael Shirts, Andrew Ferguson

10:15 AM

(86j) Entropy Calculation from Molecular Dynamics Simulation
David Keffer, Clifton C. Sluss, Jace D. Pittman, Donald M. Nicholson