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)

Sarupria, S., University of Minnesota, Twin Cities

Co-chair(s)

Ferguson, A., University of Chicago

CoMSEF Poster session

Presentations

3:30 PM
(376ap) Systematic Coarse-Grained Mapping and Potential Learning
3:30 PM
(376bb) Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations
3:30 PM
(376bv) Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique
3:30 PM
(376d) Influence of Composition on Nucleation Process in CuNi System
3:30 PM
(376bn) Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study
3:30 PM
(376bp) Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
3:30 PM
(376v) Atomistic Simulation Studies of Artificial Water Channels in Membranes
3:30 PM
(376bq) Effects of Coexisting Familial Mutants on Wild Type Amyloid?21-30 Assembly
3:30 PM
(376az) Molecular Dynamics Simulation on Interaction of Human Beta Defensin Type 3 with Different Lipid Bilayers
3:30 PM
(376au) An Accurate Coarse-Grained Model of Poly(acrylic acid) with Explicit Solvent Models of DMF and Water
3:30 PM
(376ba) Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media
3:30 PM
(376bt) Contacts between Molecular Surfaces Allow Quick First-Principle Prediction of Dielectric Constant in Pure Liquids and Mixtures
3:30 PM
(376g) Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach
3:30 PM
(376bc) On the Phase Behavior of Water like Fluid Models in Slit-like Pores with Walls Covered By Molecular Brushes
3:30 PM
(376s) Towards Rational Design of Chemical Modulators to Improve Plant Drought Tolerance
3:30 PM
(376aa) A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions
3:30 PM
(376ah) Molecular Dynamics Modeling Based Investigation of Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
3:30 PM
(376am) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
3:30 PM
(376ar) Mosdef: A Python-Based Molecular Simulation and Design Framework
3:30 PM
(376aw) The Transport Mechanism of CO2/CH4 Mixtures in Ionic Polyimides and Ionic Liquid Composite Membranes – MD Simulation Studies
3:30 PM
(376e) Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain
3:30 PM
(376m) Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles
3:30 PM
(376q) Structure and Gas Transport Properties of Organic Mixed Matrices: Polymers of Intrinsic Microporosity with Organic Molecules of Intrinsic Microporosity
3:30 PM
(376x) Molecular Dynamics Simulations of New Ionic Liquids with Crystal-like Structures As Highly Selective Membrane Materials for CO2 Separation
3:30 PM
(376ae) Free Energy Calculation on Human ? Defensin Type 1 in Different Redox Conditions
3:30 PM
(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials
3:30 PM
(376ao) Melting of Glucose Disaccharides Using Molecular Dynamic Methods
3:30 PM
(376bs) Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy
3:30 PM
(376bd) Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study
3:30 PM
(376c) Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes
3:30 PM
(376i) Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis
3:30 PM
(376p) First-Principles Study on Unexpectedly Large Lattice Expansion of PdHx Nanoparticles Generated in Situ in TEM Graphene Liquid Cell
3:30 PM
(376u) Investigating the Core-Shell Structure of Soot Using Molecular Modelling Methods
3:30 PM
(376ac) The Use of Experiment Directed Simulations to Improve the Accuracy of Simulations
3:30 PM
(376bj) Computational Corrections for Long Range Interactions in Periodic Simulations
3:30 PM
(376at) Automated Implementation of Trappe Force Fields Using Mosdef
3:30 PM
(376ay) Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study
3:30 PM
(376bf) Development of a Generic Mathematical Optimization-Based Nanomaterial Design Toolkit
3:30 PM
(376n) Artificial Neural Networks for Accurate Prediction and Analysis of Perovskite Bandgaps
3:30 PM
(376bi) Quantum-Based Predictions for Network-Altering Chemical Reactions in Siloxane Polymer Systems
3:30 PM
(376z) Development of a New Computational Tool to Study Protein Assembly at the Blood-Brain Barrier Interface
3:30 PM
(376ag) Atomistic Insight Toward Dynamic Interactions in Pegylated Bovine Serum Albumin
3:30 PM
(376br) Studying Shape-Dependence of Structural Conformations for Coarse-Grained Thermo-Sensitive Bottle-Brush Polymer Models
3:30 PM
(376aq) Phase Thermodynamics and Ab Initio Simulations to Optimize Oxidation Resistance of High Entropy Alloys in Additive Manufacturing
3:30 PM
(376av) Mechanistic Insights into Electrolyte Stability Toward Li/Na Anodes
3:30 PM
(376bk) Mixed-Metal Influence on Purity of Process Performance for Metal-Organic Frameworks with Open Metal Sites for Olefin/Paraffin Separation
3:30 PM
(376l) DNA Adsorption on Graphene: DFT Modeling Approach
3:30 PM
(376bg) Modelling Micellization of Rhamnolipid Biosurfactant By Mesoscale Simulation
3:30 PM
(376w) Deciphering the Effects of a Triple Mutation on the Structure and Dynamics of Human Interferon Alpha 2-a Via Atomistic Simulations
3:30 PM
(376ad) Developing First-Principles Based Interatomic Potentials with Bayesian Inference

Pages

Topics 

Computational Molecular Engineering

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