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

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

Chair(s)

Colina, C. M., Pennsylvania State University

Co-chair(s)

Sholl, D. S., Georgia Institute of Technology

COMSEF Poster session

Presentations

6:00 PM
(214e) A Molecular Simulation Study of Dispersants and Oil Hydrocarbons At Atmospheric Air/Salt Water Interfaces
6:00 PM
(214l) Using Monte Carlo Simulations to Study Bulk and Interfacial Properties of Ionic Liquids
6:00 PM
(214aj) Free Energy Based Method for Calculating Elastic Constants of Liquid Crystals
6:00 PM
(214z) A Molecular Dynamics Study of the Effects of Ionic Liquids On Human Serum Albumin
6:00 PM
(214ah) Molecular Dynamics Simulations of Cellulose Interaction With Polymeric Solid Acid
6:00 PM
(214a) Replica Exchange Dynamic Molecular Simulations of Cyclic and Linear Amphiphilic Homopolymer
6:00 PM
(214i) Structure, Dynamics and Crystallization of Ionic Liquids in the Bulk and Under Confinement
6:00 PM
(214q) Structure and Transport Property of Sodium Dodecyl Surfate Micelle in Water Phase: Molecular Dynamics Simulation Approach
6:00 PM
(214w) Simulation of Molecules of Arbitrary Geometry Using GO-MC (GPU-Optimized Monte Carlo)
6:00 PM
(214am) Computing Effective Bond Orders in Periodic Materials
6:00 PM
(214ai) Hydrogen-Bonding-Suppressed Backbiting Reactions in Radical Polymerization of Acrylates: A Computational Study of Solvent Effects
6:00 PM
(214n) Effect of Mechanical Deformation On Structure in Nafion 117 From Molecular Dynamics Simulations
6:00 PM
(214ak) Polyelectrolyte Interactions: Theory and Simulation
6:00 PM
(214ab) Molecular Modeling and Characterization of Dextran-Coated Nanoparticles in Aqueous Medium
6:00 PM
(214d) DNA At the Nanoscale: Interactions With Proteins, Polycations, and Surfaces
6:00 PM
(214k) Enhancing the Surface Reactivity of SrxY1-XTiO3 Mixed Ionic and Electronic Conductor Toward Fuel Oxidation in SOFC: First-Principles Study
6:00 PM
(214s) SOx Binding On Fly Ash Components for Oxy-Coal Combustion
6:00 PM
(214y) Mechanical Deformation of dsDNA: Molecular Modeling Approach
6:00 PM
(214af) A Simulation Study of Equilibrium States in Supercooled Stillinger—Weber Silicon
6:00 PM
(214h) From Electrons to Engines: Kinetic Modeling of Low-Temperature Hydrocarbon Oxidation and Applications in Engine and Atmospheric Chemistry
6:00 PM
(214p) Simulated Thermal Annealing of Low-k Organosilicate Glass Materials Using the Reax-FF Force Field
6:00 PM
(214v) GPU Accelerated Configurational Bias Monte Carlo Simulations of Branched Molecules
6:00 PM
(214ad) Ab Initio Excitation Energy Transfer in Peridinin-Chlorophyll a-Protein Complex
6:00 PM
(214f) Metallocene-Functionalized Boron-Doped Nanocarbons for Electrochemical Applications
6:00 PM
(214m) Coarse-Grained Modeling of the Phase Behavior of Thermodynamically Small Particle Assemblies
6:00 PM
(214t) Scft Simulation of Rod-Coil Block Copolymer Nanocomposites
6:00 PM
(214aa) Ab Initio Modeling of the Direct Interaction of Surface Plasmons With Adsorbates On Metal Nanostructures
6:00 PM
(214c) Molecular Interaction of Erythrosine B and Its Variations With Amyloid ? Oligomer: Molecular Modeling Approach
6:00 PM
(214j) Oil Dispersion Using Hydrophobins
6:00 PM
(214r) Molecular Dynamics Simulation of Dual Polyelectrolyte Coagulation With Natural Organic Matters in Aqueous System
6:00 PM
(214x) Ionic Liquid Design By Multivariate Characterization and Modeling
6:00 PM
(214ae) Nucleation of Two-Dimensional Boronate Ester-Linked Covalent Organic Framework Moieties in Solution
6:00 PM
(214g) Confinement and Adsorption of Fluids in Nanoporous Materials From Molecular Dynamics Simulations: Influence On Membrane Separation Performance
6:00 PM
(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks
6:00 PM
(214al) Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study
6:00 PM
(214ac) Molecular Simulation Studies of Adsorption and Diffusion of Complex Molecules in Zeolites

Topics 

Adsorption
Thermodynamics

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Pricing

Individuals

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

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