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
(223d) Molecular Descriptor Based Random Forest Predictors of Ionic Liquids
6:00 PM
(223m) Multi-Scale Modeling Study of Poly(3-hexylthiophene) and [6,6]-Phenyl-C61-Butyric Acid Methyl Ester Towards Organic Photovoltaic Cell Application
6:00 PM
(223u) Molecular Dynamic Simulations of Cross-Linked Polyamide Reverse Osmosis Membrane
6:00 PM
(223ac) Multiscale Modeling of the Electrode/Electrolyte Interface Using Modified Charge Optimized Many Body (ECOMB3) Potentials
6:00 PM
(223f) Interfacial Properties of Realistic Molecular Fluids: A Combined Molecular Simulation and Classical Density Functional Theory Approach
6:00 PM
(223a) De-Swelling Mechanisms of a Surface-Grafted Poly(NIPAAm) Brush
6:00 PM
(223j) Green Leaf Volatiles on Atmospheric Air/Water Interfaces: A Combined Experimental/Molecular Simulation Study
6:00 PM
(223r) Association of Poly(2-oxzazoline) Chains with Water Molecules: Molecular Dynamics Simulation Approach
6:00 PM
(223z) Structure-Transport Relationship for Confined Fluids: The Example of CO2 and n-Butane in Silica Pores
6:00 PM
(223ah) Oxygen Reduction Reaction on Pt-Free Catalyst Iron Phthalocyanine Functionalized Graphene for Fuel Cells
6:00 PM
(223ao) Quantification of DNA Cleavage Specificity in Hi-C Experiments
6:00 PM
(223g) A Density Functional Theory Approach for Estimation of Electrode Potential Dependent Activation Barriers
6:00 PM
(223o) Molecular Modeling of the Polymerization Behavior of Poly(vinylimidazole) in an Ionic Liquid Solution
6:00 PM
(223w) Optimum Excipient Selection and Design for Protein Drugs
6:00 PM
(223ae) Identification and Allosteric Regulation of Oxygen Pathways in Monomeric Sarcosine Oxidase Via Single-Sweep Free Energy Reconstruction
6:00 PM
(223al) Molecular Scale Insights of the Structure Selective Growth of Bionanostructures: A Coarse-Grained and Metadynamics Based Study of Biosilica
6:00 PM
(223b) Gibbs Ebsemble Simulation of the Phase Diagrams of Simple Fluids: Ar, Kr, and CH4 Using Temperature Dependent Interaction Parameters
6:00 PM
(223l) Direct Evaluation of Polypeptide Partial Molar Volumes in Water Using Molecular Dynamics Simulations
6:00 PM
(223t) Why Pucker, Sugar? Computational Chemistry Investigations into Carbohydrate Ring Distortion for Enzymatic Action
6:00 PM
(223ab) A Molecular Dynamics Study Assessing the Accuracy of the Generalized Amber Force Field to Predict the Thermophysical Properties of 20 Ionic Liquids
6:00 PM
(223aj) Electrowetting of Electrolyte Aqueous Solutions: Simulation Study in an Open Statistical Ensemble, Confined Geometry, and Electric Field
6:00 PM
(223i) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
6:00 PM
(223q) Development of Reaxff Simulation Techniques for Assessing in Situ Phase Behavior of Pd-Based Catalysts
6:00 PM
(223y) Nanophase-Segregated Structures and Transport Properties in Polysuflonated (190-PSU-Sn) Based Ionomers for Proton Exchange Membrane Fuel Cell
6:00 PM
(223ag) A Comparison of Explicit Solvation Models for Density Functional Theory Simulations of Heterogeneously-Catalyzed Systems
6:00 PM
(223an) Graph-Based Evolutionary Algorithm for De Novo Molecular Design Under Multi-Dimensional Constraints
6:00 PM
(223e) Mbuild: A Hierarchical, Component Based Molecule Builder
6:00 PM
(223n) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
6:00 PM
(223v) Using Density Functional Theory to Examine the Specific Adsorption of Ions to Electrode Surfaces
6:00 PM
(223ad) In silico Design of Nanostructured Porous Materials for Environmental Applications
6:00 PM
(223ak) Population Analysis of Sodium Chloride Crystals Having Unusual Stoichiometries
6:00 PM
(223c) Molecular Simulations of the Critical Point for Molecules That Decompose Experimentally
6:00 PM
(223k) Molecular Dynamics Simulations of Hydrophobins Encapsulating Organic Molecules: Can Hydrophobins be Used As Oil Dispersants?
6:00 PM
(223s) Effect of the Modified Erythrosine B on Amyloid β 40 Monomer As an Inhibitor for the Fibril Using Molecular Modeling Approach
6:00 PM
(223aa) Molecules to Engines: Combustion Chemistry of Butanol and Their Application to Advanced Engines
6:00 PM
(223ai) Molecular Models of Electrolyte Aqueous Solutions: Simulation Study on Limits of Their Applicability
6:00 PM
(223ap) Improved Approaches for Optimizing Force Fields Using Multistate Reweighting and Diverse Data Sources
6:00 PM
(223h) Mesoscale Simulations of Lipid Membranes Supported on Solid Surfaces
6:00 PM
(223p) Molecular Thermodynamic Analysis for an Abnormal Phase Behavior of PMMA Solution in PEG200/Alcohol Solutions
6:00 PM
(223x) Towards the Development of a Model for Particle Nucleation
6:00 PM
(223af) Computational Modeling of the Electrical-Sensing Properties of Single Wall Carbon Nanotubes
6:00 PM
(223am) The Analysis of Temperature-Dependent Structural Properties of Mixed-Dispersed Model of 50 Percent Dipalmitoyl Phosphatidyl Choline and 50 Percent Lysolipid Using Molecular Dynamics Simulations

Topics 

Materials
Thermodynamics

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