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Meeting MS&T23: Materials Science & Technology
Symposium Hybrid Organic-inorganic Materials for Alternative Energy
Presentation Title Coarse-Grained Simulations of Polymer-Grafted Nanoparticle Monolayers
Author(s) Lisa M. Hall
On-Site Speaker (Planned) Lisa M. Hall
Abstract Scope Inorganic nanoparticles with polymers grafted to their surface, polymer-grafted nanoparticles (PGNs), lead to materials with a controllable structure of inorganic content in a robust matrix. The type and degree of ordering of particles and other structural details, as well as the resulting material properties, depend on parameters that can be controlled during PGN synthesis, including particle size, the type of polymer, graft length, and graft density. To efficiently consider a range of systems across this large parameter space, we apply a coarse-grained model that neglects some of the local chemical details. We use molecular dynamics simulations to determine the interparticle spacing, polymer conformations, segmental dynamics, and amount of polymer entanglements between nearby model particles as a function of PGN architecture. Initial work has focused on monolayers of neat PGNs, though the model can be applied to bulk systems with added small molecules or ions to understand penetrant dynamics.


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Biomolecular Engineering for Electrochemical Applications in Fuel Cells/Electrolyzers and Beyond
Coarse-Grained Simulations of Polymer-Grafted Nanoparticle Monolayers
Exfoliated Ceramics for Catalytic Applications
Hybrid Materials Based on Carbon Nanotube – Copper
Potassium-based Batteries: Advantages and Challenges
Self-healing Engineered Multilayers Coatings for Protection of Magnesium Alloy AZ31B
Static and Dynamic Mechanical Characteristics of Li-Ion Conducting Polymer/Ceramic Composite Membranes
Tuned Wettability of Sol-gel Hybrid Coatings for Humid Air and Saturated Vapor Condensation
Two-dimensional Material Additives in Hybrid Perovskite Solar Cells for Improving Performance and Stability
Two-dimensional Transition Metal Carbo-Chalcogenides, MXenes, and their Hybrids for Electrochemical Energy Storage and Conversion

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