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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., Clemson University

CoMSEF Poster session

Papers:
3:30 PM
(189u) A Combined Molecular Dynamics and Experimental Study of an Imidazolium Based Ionic Liquid Electrolyte Solution for Low Temperature Applications
3:30 PM
(189n) A Comparison of Crystalline and Icosahedral Order in Ag6Cu4 and CuAu Alloys
3:30 PM
(189ap) A Molecular Dynamics Study on Interfacial Properties of NaClO4/Carbonate Electrolyte Near Graphene-Based Electrode for Na-Ion Battery
3:30 PM
(189al) Agglomerate Formation with Polydisperse Primary Particles in the Transition Regime
3:30 PM
(189x) Aggregation Behavior of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid in Aqueous Solution
3:30 PM
(189bv) An Ordinary Differential Equation Based Machine Learning Framework
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
(189ch) Atomistic Simulation of Sliding Friction between Two Silicon-Carbide Surfaces
3:30 PM
(189ba) Benchmarks for Adsorption on Transition Metal Oxide Surfaces: A Comparison of DFT to Experimental Data for NH3 on MnO(100)
3:30 PM
(189v) Biasing High-Dimensional Free-Energy Landscapes for the Detection of Stable Clusters in Self-Assembling Systems
3:30 PM
(189h) Binding Rates of Polyaromatic Hydrocarbons during Soot Formation: Insights from Reactive Molecular Dynamics
3:30 PM
(189i) Capturing Non-Ideal Surfactant/Nanoparticle Interfacial Structure with Variable Coverage Molecular Simulations
3:30 PM
(189bt) CFD Simulations for Gas Solubility Measurements with Gas-Liquid Segmented Flows
3:30 PM
(189j) Challenges and Strategies of Modeling Extra-Framework Metal Cations in Zeolites from First-Principles: Knowledge Learned from Cationic Iron Exchanged in SSZ-13
3:30 PM
(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
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
(189m) CO2 Adsorption in Nickel Based Metal Organic Framework Ni-DABCO: A Density Functional Theory and Grand Canonical Monte Carlo Study
3:30 PM
(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
3:30 PM
(189bg) Colloidal Crystal Structure Analysis Using Symmetry Groups and Stochastic Optimization
3:30 PM
(189ai) Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies
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
(189ar) Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
3:30 PM
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
3:30 PM
(189y) Composition Effect on the Nucleation Process in CuNi Systems
3:30 PM
(189c) Computational Study of Electrochemical Reduction of CO2 on Transition Metal /p-Block Hybrid Nanocatalysts
3:30 PM
(189ad) Computer-Aided Description of Materials Stability at the Nanoscale
3:30 PM
(189s) Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surfaces
3:30 PM
(189ao) Conformational Mapping of Viral RNA Elements Using Atomistic Simulations
3:30 PM
(189an) DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
3:30 PM
(189ae) Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor
3:30 PM
(189p) Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model
3:30 PM
(189ck) Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
3:30 PM
(189bh) Feasst: Free Energy and Advanced Sampling Simulation Toolkit
3:30 PM
(189bz) Fluid Behavior and Interfacial Structure of Heterogeneous GO Interlayer Pores
3:30 PM
(189at) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
3:30 PM
(189d) From Metal to Plastic: Computer-Assisted Material Design for Marine Engine Non-Structural Components
3:30 PM
(189aq) Gating Mechanisms during Actin Filament Elongation By Formins
3:30 PM
(189w) GPU Accelerated Experiment Directed Metadynamics for Scattering Profile Biasing
3:30 PM
(189cn) High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
3:30 PM
(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
3:30 PM
(189f) Influence of Basis Set on the Electronic Structure and Physico-Chemical Properties of the Cerium Tribromide and the Cerium Tricloride: Two Lanthanide Compounds
3:30 PM
(189br) Isotropic-Nematic-Smectic Transition of Highly Confined Semi-Flexible Polymer Solutions
3:30 PM
(189cg) MD Simulation of a Magnesium Oxide Grain Boundary
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
(189as) Mechanism Development for Catalyzed Ketene Production
3:30 PM
(189r) Modeling Rosette Nanotubes Using the Martini Forcefield
3:30 PM
(189aj) Modeling Side Chain Conformations of Bottlebrush Polymers from iSAFT Density Functional Theory
3:30 PM
(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
3:30 PM
(189cb) Molecular Dynamics Analysis of Membrane Proteins As Biosurfactants into Triglycerides – Water Mixtures
3:30 PM
(189be) Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays

Pages

Topics: 
Computational Molecular Engineering

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Individuals

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