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

Westmoreland, P. R., North Carolina State University

Co-Chairs

Moore, J., The Dow Chemical Company
Golab, J., 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

01:00 PM

(544c) Tuning the Selectivity of Ethyl Disproportionation on Pt-Doped Cu(111) Surfaces: Do You Want Ethane or Ethylene?

01:15 PM

(544d) Atomistic Simulation of Defect Formation for Quantum Information Science Applications

01:30 PM

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

01:45 PM

(544f) Sticking Efficiency of Silica Clusters By Molecular Dynamics

02:00 PM

(544g) Soot Particle Structure: Insights from Molecular Dynamics and Monte Carlo Simulations

02:15 PM

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

02:30 PM

(544i) Molecular Dynamics Simulations of Zwitterionic Peptide Self-Assembly

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