2019 AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation I

This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Chair

Phillip R. Westmoreland, North Carolina State University

Co-Chairs

Jonathan Moore, The Dow Chemical Company
Joseph Golab, Illinois Mathematics and Science Academy

Presentations

12:45 PM

(544b) Computationally Aided Design of Two-Dimensional Composites As Alternatives to Metallic Copper for Catalyzing the Carbon Dioxide Reduction Reaction
Zhou Lin, Kun Jiang, Alejandro J. Garza, Alexis Bell, Martin Head-Gordon

01:00 PM

(544c) Tuning the Selectivity of Ethyl Disproportionation on Pt-Doped Cu(111) Surfaces: Do You Want Ethane or Ethylene?
Romain Reocreux, Paul Kress, E Charles Sykes, Michail Stamatakis

01:15 PM

(544d) Atomistic Simulation of Defect Formation for Quantum Information Science Applications
Elizabeth M. Y. Lee, Giulia Galli, Juan de Pablo

01:30 PM

(544e) Modeling the Sintering and Redispersion of Supported Nanoparticles By Atomistic Simulations
Yi Gao

01:45 PM

(544f) Sticking Efficiency of Silica Clusters By Molecular Dynamics
Eirini Goudeli, Christopher J. Hogan

02:00 PM

(544g) Soot Particle Structure: Insights from Molecular Dynamics and Monte Carlo Simulations
Kimberly Bowal, Jacob W Martin, Peter Grancic, Markus Kraft

02:15 PM

(544h) Predicting Structure and Vitrification in Toughened Epoxy Thermosets with Million-Particle Molecular Dynamics
Eric Jankowski

02:30 PM

(544i) Molecular Dynamics Simulations of Zwitterionic Peptide Self-Assembly
Dilnoza Amirkulova, Andrew White

02:45 PM

(544j) A Computational Study on Ionic Liquid Cation-Cytochrome P-450 Complexes Using QM/MM Calculations to Provide Structural Insights into Their Binding
Atiya Banerjee, Jindal K. Shah