Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum

Chair(s)

Sholl, D. S., Georgia Institute of Technology

Co-chair(s)

Fichthorn, K., Pennsylvania State University

Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.

Presentations

6:00 PM
(190b) EOMIP-CCSD for Ground and Excited States Energies of Open-Shell Systems with Spin-Orbital Coupling
6:00 PM
(190j) Structural and Dynamical Properties of the Ionic Liquid [BMIM+][PF6-] Confined Inside a Graphitic Slit Pore
6:00 PM
(190d) Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation
6:00 PM
(190ag) Functionalized Calixarene Based Surfaces for Highly Selective Protein Capture
6:00 PM
(190z) Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles
6:00 PM
(190f) 12
6:00 PM
(190p) Investigation of the Hyperthermal Collisions of Atomic Oxygen with Graphene Using ReaxFF Reactive Force Field
6:00 PM
(190ai) A Molecular Simulation Study of the Adsorption of Polycyclic Aromatic Hydrocarbons and Ozone On Atmospheric Ice Films
6:00 PM
(190q) Multiscale Molecular Modeling of the Host-Guest Interactions of PAMAM Dendrimers with Organic Species
6:00 PM
(190al) Parameterization of ReaxFF Force Field for Pd-Ceria From First Principles DFT Calculations
6:00 PM
(190o) Computation Design of Ionic Liquids for Thermal Energy Storage
6:00 PM
(190s) A Coarse-Grained Model for Polyethylene Glycol (PEG) Polymer
6:00 PM
(190ak) Evaluation of Density Functional Theory (DFT+U) to Describe Doped Cerium Oxide Surfaces
6:00 PM
(190m) OpenTox: In Silico Toxicity Prediction for Chemical Safety
6:00 PM
(190e) Obtaining Protein Solvent Accessible Surface Area (SASA) When Structural Data Is Unavailable Using Osmotic Pressure
6:00 PM
(190aa) Polymorph Selection During the Crystallization of Iron Under the Conditions of Earth's Inner Core
6:00 PM
(190h) Water Molecule Behaviors In TiO2 Nano-Slits with Heterogeneous Modification by Carbon
6:00 PM
(190i) Influence of Pore Geometry On the Structural and Dynamic Properties of Confined Ionic Liquids
6:00 PM
(190k) Theoretical Investigation of the Mechanism for [Emim]Ac Dissolve Cellulose
6:00 PM
(190a) Molecular Modeling and Simulation for Closed-Loop Liquid-Liquid Immiscibility Behavior of Poly(ethylene oxide) In Aqueous Solution
6:00 PM
(190y) Molecular Simulation of the Nucleation and Growth of C60 Nanoparticles From the Supersaturated Vapor and From the Undercooled Liquid
6:00 PM
(190aq) Accelerating Simulations In the Gibbs and Canonical Ensembles with GPUs
6:00 PM
(190ae) Substrate Binding Affinity and Proton Translocation Studies for Lactose Permease of E. Coli
6:00 PM
(190w) Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
6:00 PM
(190aj) Characterization of Bimetallic Electrocatalytic Nanoparticles On Boron-Doped Carbon Supports
6:00 PM
(190n) MD Simulation of CO2/CH4 Gas Separation with Hybrid Membrane
6:00 PM
(190u) Multi-Scale Modeling of a Cathode/Electrolyte Interface In Proton Exchange Membrane Fuel Cells (PEMFCs)
6:00 PM
(190x) Enantioselective Crystallization Process Design From Predictive COSMO Calculations
6:00 PM
(190ab) Predicting the Solubility of Pharmaceutical Solids by Molecular Simulation
6:00 PM
(190l) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode
6:00 PM
(190ah) Molecular and Coarse-Grained Analysis of Flap Motion In Lipase Enzymes
6:00 PM
(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
6:00 PM
(190g) Development of N-Functionalized Imidazoles for Industrial Gas Capture
6:00 PM
(190v) Computer Simulation of Carbon Nanotubes In Liquid Crystalline Solvents
6:00 PM
(190c) Recovering Single-Molecule Energetics and Kinetics From Force Spectroscopy and Steered Simulations
6:00 PM
(190af) Homology Modeling and Molecular Dynamics Simulations of a Bi-Directional Membrane Bound Hydrogenase From R. Eutropha H16
6:00 PM
(190an) Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble
6:00 PM
(190ap) Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation
6:00 PM
(190t) Effective Potential Between Nanoparticles In Suspension
6:00 PM
(190ad) A Comparative Study On the Enhanced Sampling of Small Peptides
6:00 PM
(190ac) Measurements of Solvents Properties for CO2 Capture Applications
6:00 PM
(190ar) Nanoarchitecture Conformational Deformities, Stability and Energy Predictions: Supramolecular Deoxyribose Nucleic Acid and Functionalized Carbon Nanotube In Silico Conjugates
6:00 PM
(190r) Molecular Simulations of Network Polymers of Intrinsic Microporosity: Structure Generation by a Simulated Polymerization Algorithm and Gas Adsorption Studies

Topics 

Materials
Thermodynamics

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