2013 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

COMSEF Poster session

Chair

Colina, C. M., Pennsylvania State University

Co-Chair

Sholl, D. S., Georgia Institute of Technology

Presentations

06:00 PM

(214c) Molecular Interaction of Erythrosine B and Its Variations With Amyloid ? Oligomer: Molecular Modeling Approach
(214d) DNA At the Nanoscale: Interactions With Proteins, Polycations, and Surfaces
(214e) A Molecular Simulation Study of Dispersants and Oil Hydrocarbons At Atmospheric Air/Salt Water Interfaces
(214f) Metallocene-Functionalized Boron-Doped Nanocarbons for Electrochemical Applications
(214ai) Hydrogen-Bonding-Suppressed Backbiting Reactions in Radical Polymerization of Acrylates: A Computational Study of Solvent Effects
(214g) Confinement and Adsorption of Fluids in Nanoporous Materials From Molecular Dynamics Simulations: Influence On Membrane Separation Performance
(214h) From Electrons to Engines: Kinetic Modeling of Low-Temperature Hydrocarbon Oxidation and Applications in Engine and Atmospheric Chemistry
(214i) Structure, Dynamics and Crystallization of Ionic Liquids in the Bulk and Under Confinement
(214j) Oil Dispersion Using Hydrophobins
(214k) Enhancing the Surface Reactivity of SrxY1-XTiO3 Mixed Ionic and Electronic Conductor Toward Fuel Oxidation in SOFC: First-Principles Study
(214l) Using Monte Carlo Simulations to Study Bulk and Interfacial Properties of Ionic Liquids
(214m) Coarse-Grained Modeling of the Phase Behavior of Thermodynamically Small Particle Assemblies
(214n) Effect of Mechanical Deformation On Structure in Nafion 117 From Molecular Dynamics Simulations
(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks
(214p) Simulated Thermal Annealing of Low-k Organosilicate Glass Materials Using the Reax-FF Force Field
(214q) Structure and Transport Property of Sodium Dodecyl Surfate Micelle in Water Phase: Molecular Dynamics Simulation Approach
(214r) Molecular Dynamics Simulation of Dual Polyelectrolyte Coagulation With Natural Organic Matters in Aqueous System
(214s) SOx Binding On Fly Ash Components for Oxy-Coal Combustion
(214aj) Free Energy Based Method for Calculating Elastic Constants of Liquid Crystals
(214t) Scft Simulation of Rod-Coil Block Copolymer Nanocomposites
(214ak) Polyelectrolyte Interactions: Theory and Simulation
(214al) Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study
(214v) GPU Accelerated Configurational Bias Monte Carlo Simulations of Branched Molecules
(214w) Simulation of Molecules of Arbitrary Geometry Using GO-MC (GPU-Optimized Monte Carlo)
(214x) Ionic Liquid Design By Multivariate Characterization and Modeling
(214y) Mechanical Deformation of dsDNA: Molecular Modeling Approach
(214z) A Molecular Dynamics Study of the Effects of Ionic Liquids On Human Serum Albumin
(214aa) Ab Initio Modeling of the Direct Interaction of Surface Plasmons With Adsorbates On Metal Nanostructures
(214ab) Molecular Modeling and Characterization of Dextran-Coated Nanoparticles in Aqueous Medium
(214ac) Molecular Simulation Studies of Adsorption and Diffusion of Complex Molecules in Zeolites
(214ad) Ab Initio Excitation Energy Transfer in Peridinin-Chlorophyll a-Protein Complex
(214am) Computing Effective Bond Orders in Periodic Materials
(214ae) Nucleation of Two-Dimensional Boronate Ester-Linked Covalent Organic Framework Moieties in Solution
(214af) A Simulation Study of Equilibrium States in Supercooled Stillinger—Weber Silicon
(214ah) Molecular Dynamics Simulations of Cellulose Interaction With Polymeric Solid Acid
(214a) Replica Exchange Dynamic Molecular Simulations of Cyclic and Linear Amphiphilic Homopolymer