Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum

Chair(s)

Snurr, R., Northwestern University

Co-chair(s)

McCabe, C., Vanderbilt University

Posters in the broad area of computational molecular science and engineering, including development of new methods and application to engineering problems. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.

Presentations

6:30 PM
(334n) Prediction of Mixture Vapor-Liquid Equilibrium from the Peng-Robinson Equation of State with Gex-Based Mixing Rule
6:30 PM
(334r) Thermodynamic Stability of Hydrogen Storage Material Zn(BH4)2: First-Principles Study
6:30 PM
(334a) Application of Ewald Summations to Long-Range Dispersion Forces
6:30 PM
(334q) Spatial Grand Canonical Monte Carlo Algorithms For Fluid Simulation
6:30 PM
(334h) The Far-Infrared And Far-Raman Spectra Of Stable Metal Carbonyl Complexes At High Dilution. The Combination Of IR, Raman Spectroscopies And Density Functional Theory
6:30 PM
(334s) Thermophysical Properties Of Aromatic Compounds: Coupling Quantum Mechanics And Statistical Thermodynamics
6:30 PM
(334f) Dft Study on the Kinetics of Hydrogenolyses of Xylene and Toluene
6:30 PM
(334p) Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo
6:30 PM
(334m) Prediction Of Binding Affinity From Ligand-Macromolecule Interaction Forces
6:30 PM
(334e) Dft Investigation On The Stability Of Pt Clusters On Carbon Supports
6:30 PM
(334d) Correlation-Based Coarse Graining Approach To Multiscale Materials Modeling
6:30 PM
(334c) Computational Chemistry As A Guide For Understanding f-Element Chemistry In Alkaline Solutions
6:30 PM
(334o) Reactive Molecular Dynamics Study For The Thermal Decomposition Of CF3OCF3
6:30 PM
(334g) Exploring The Hyperthermal Deposition Of Pentacene Through Molecular Simulations
6:30 PM
(334j) In Search Of Bilayer Undulations Via Molecular Dynamics Simulations And Principal Component Analysis
6:30 PM
(334k) Molecular Dynamics (Md) Study of T to R Transition in 2ZN-Insulin Hexamer
6:30 PM
(334b) Atomic-Continuum Simulation Of Flow Through “Smart” Porous Materials
6:30 PM
(334l) Monte Carlo Simulation Of Porous Electrodes
6:30 PM
(334i) The Hydration And Proton Dissociation In The Interaction Between Fluorocarbon-Based Phosphonic Acid And Water Clusters

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Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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