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)

Pfaendtner, J., University of Washington

Co-chair(s)

Mayes, H., University of Michigan
Sarupria, S., University of Minnesota, Twin Cities

CoMSEF Poster session

Presentations

3:30 PM
(189n) A Comparison of Crystalline and Icosahedral Order in Ag6Cu4 and CuAu Alloys
3:30 PM
(189bo) Refining the Nonrandom Two-Liquid Segment Activity Coefficient Model By Applying the Association Theory
3:30 PM
(189w) GPU Accelerated Experiment Directed Metadynamics for Scattering Profile Biasing
3:30 PM
(189aa) Predicting Point Defect Concentrations in Complex, Disordered Oxides
3:30 PM
(189ah) The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes
3:30 PM
(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
3:30 PM
(189ar) Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
3:30 PM
(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
3:30 PM
(189d) From Metal to Plastic: Computer-Assisted Material Design for Marine Engine Non-Structural Components
3:30 PM
(189h) Binding Rates of Polyaromatic Hydrocarbons during Soot Formation: Insights from Reactive Molecular Dynamics
3:30 PM
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
3:30 PM
(189q) Structural and Vibrational Properties of a Si- and Se- Induced 216-Atom Quasi-Random Ingaas
3:30 PM
(189cb) Molecular Dynamics Analysis of Membrane Proteins As Biosurfactants into Triglycerides – Water Mixtures
3:30 PM
(189y) Composition Effect on the Nucleation Process in CuNi Systems
3:30 PM
(189ae) Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor
3:30 PM
(189cn) High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
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
(189bu) Thermodynamic Modeling of Saturn Particles and Phase Behavior in Patchy Colloid Mixtures
3:30 PM
(189bk) Prediction of Phase Behavior of Mixed Solvent Electrolyte Systems Using SAFT-VRE Morse EoS
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
(189be) Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays
3:30 PM
(189o) Molecular Dynamics Simulation of Modified Nafion 117 Based Anion Exchange Membrane Fuel Cell: Transport and Nanophase-Segregated Structure Properties
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
(189cd) Thermodynamic Stability of Thiolate-Protected Gold Nanoclusters: From Molecular to Metallic Systems
3:30 PM
(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
3:30 PM
(189bx) Multiscale Modeling of Actin Filaments
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
(189cl) Prediction of Hg0 and HgCl2 Adsorption Properties in UiO-66 Using Optimized Force-Fields
3:30 PM
(189ax) Proteins in Extreme Environments: From Understanding Life to Potential Applications
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
(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
(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
(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
(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

Pages

Topics 

Computational Molecular Engineering

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