2020 Virtual AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Gomez Gualdron, D., Colorado School of Mines

Co-Chair

Vashisth, H., University of New Hampshire

Presentations

08:00 AM

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

08:15 AM

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

08:30 AM

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

08:45 AM

(86d) Accelerated Saddle Point Refinement with Sella
Hermes, E., Zádor, J., Sargsyan, K., Najm, H.

09:00 AM

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

09:15 AM

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

09:30 AM

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

09:45 AM

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

10:00 AM

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

10:15 AM

(86j) Entropy Calculation from Molecular Dynamics Simulation
Keffer, D., Sluss, C. C., Pittman, J. D., Nicholson, D. M.