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

Chair(s):
Pfaendtner, J., University of Washington
Co-chair(s):
Mayes, H., University of Michigan
Sarupria, S., University of Minnesota, Twin Cities

CoMSEF Poster session

Papers:
3:30 PM
(189a) The Effects of Ionic Correlation Andsurface Polarization on Electrostatic Inter-Colloid and Inter-Emulsioninteractions
3:30 PM
(189c) Computational Study of Electrochemical Reduction of CO2 on Transition Metal /p-Block Hybrid Nanocatalysts
3:30 PM
(189bz) Fluid Behavior and Interfacial Structure of Heterogeneous GO Interlayer Pores
3:30 PM
(189bn) Thermodynamic Properties and Molecular Interactions of Azeotropic Mixtures Using Molecular Simulation and Modeling
3:30 PM
(189s) Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surfaces
3:30 PM
(189co) Using Free Energy Perturbation (FEP) to Rank Binding Affinities for ssDNA-Wrapped Single-Walled Carbon Nanotube (SWCNTs)
3:30 PM
(189br) Isotropic-Nematic-Smectic Transition of Highly Confined Semi-Flexible Polymer Solutions
3:30 PM
(189bv) An Ordinary Differential Equation Based Machine Learning Framework
3:30 PM
(189al) Agglomerate Formation with Polydisperse Primary Particles in the Transition Regime
3:30 PM
(189aq) Gating Mechanisms during Actin Filament Elongation By Formins
3:30 PM
(189au) MoSDeF: A Python-Based Molecular Simulation and Design Framework
3:30 PM
(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
3:30 PM
(189bl) Characterization of Heat Absorption and Decomposition Products for Suppressant Agent/Combustible Dust Mixtures Via TGA/DSC/MS Analysis
3:30 PM
(189bh) Feasst: Free Energy and Advanced Sampling Simulation Toolkit
3:30 PM
(189k) Molecular Simulations of Liquid-like Assemblies of Intrinsically Disordered Proteins
3:30 PM
(189ca) Molecular Simulation and Experimental Study of Oxalic Acid Adsorption on Water-Feldspar Interface
3:30 PM
(189v) Biasing High-Dimensional Free-Energy Landscapes for the Detection of Stable Clusters in Self-Assembling Systems
3:30 PM
(189x) Aggregation Behavior of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid in Aqueous Solution
3:30 PM
(189bg) Colloidal Crystal Structure Analysis Using Symmetry Groups and Stochastic Optimization
3:30 PM
(189aj) Modeling Side Chain Conformations of Bottlebrush Polymers from iSAFT Density Functional Theory
3:30 PM
(189ao) Conformational Mapping of Viral RNA Elements Using Atomistic Simulations
3:30 PM
(189bf) Reactive Sorption of Sulfur Contaminants By Copper Oxide: A First-Principles Study
3:30 PM
(189aw) Molecular Modeling of Microstructure and Solubilization of Single and Multiple Micelles
3:30 PM
(189e) Stay Double, Stay Homologous: Combined Computational/Esperimental Approaches to RAD51/ssDNA Interactions in DNA Damage Repair
3:30 PM
(189i) Capturing Non-Ideal Surfactant/Nanoparticle Interfacial Structure with Variable Coverage Molecular Simulations
3:30 PM
(189cg) MD Simulation of a Magnesium Oxide Grain Boundary
3:30 PM
(189t) Screening of Bio-Based Plasticizers for Poly(vinyl chloride) and Poly(lactic acid) Via Atomistic Simulations
3:30 PM
(189cc) Prediction of Calcium Carbonate Wettability By Low Salinity Water Flooding Using Molecular Dynamics Simulations
3:30 PM
(189ab) Reweighting Molecular Simulation Configurations for Rapid Force Field Parameterization
3:30 PM
(189ce) Reactive Molecular Dynamics Simulation of Disintegration of Cross-Linked Epoxy-Resin Polymers upon Atomic Oxygen Bombardment
3:30 PM
(189ci) QSAR Modeling for Predicting Elimination Half-Life of Industrial Chemical Compounds
3:30 PM
(189ch) Atomistic Simulation of Sliding Friction between Two Silicon-Carbide Surfaces
3:30 PM
(189b) Probing Enzyme Catalyzed Hydrolysis of Cellulose in Ionic Liquids Using Enhanced Sampling Techniques
3:30 PM
(189bc) Combining Molecular Simulation, Liquid State Theory, and Gibbs Ensemble Techniques to Study the Structure, Thermodynamics, and Phase Behavior of Polymer-Solvent Mixtures
3:30 PM
(189cm) Using Artificial Neural Networks to Model Diffusion Characteristics in Lithium Solid State Electrolytes
3:30 PM
(189m) CO2 Adsorption in Nickel Based Metal Organic Framework Ni-DABCO: A Density Functional Theory and Grand Canonical Monte Carlo Study
3:30 PM
(189r) Modeling Rosette Nanotubes Using the Martini Forcefield
3:30 PM
(189bp) Thermodynamic Description of Shear-Induced Phase Transition in Jammed Soft Particle Glasses
3:30 PM
(189cj) Understanding Reaction and Transport in External Electric Fields with Molecular Simulations
3:30 PM
(189af) Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode
3:30 PM
(189ak) Web Applications for Rapid Characterization of Nanoporous Materials
3:30 PM
(189ck) Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
3:30 PM
(189at) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
3:30 PM
(189ay) Applications of Chemml Program Suite in Predicting Properties of Organic Materials: A Path to Data-Driven Discovery in Chemistry
3:30 PM
(189cf) Molecular Simulation of CO2 Absorption into MCM-41 Porous Material Filled with PDMS Solvent
3:30 PM
(189g) Multi-Scale Simulations of Biomacromolecules for Design of Biomaterials
3:30 PM
(189bm) Measurement of the Liquid Thermal Conductivity of HFO-1336mzz(Z)(cis-1,1,1,4,4,4-hexafluoro-2-butene) By Transient Hot-Wire Method
3:30 PM
(189p) Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model
3:30 PM
(189cp) Screening of Nano Porous Materials for Large-Scale Molecular Separations
3:30 PM
(189bw) PID Control Strategy for Thermostating and Barostating Molecular Dynamics Simulation

Pages

Topics: 
Computational Molecular Engineering

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Non-Members $225.00