Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile.

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular units is indispensable for advancing the design principles of final products at reduced processability costs. While molecular dynamics (AIMD) simulations can provide the necessary accuracy for treating key interactions in polar polymers, such as dipole-dipole interactions and hydrogen bonding, and analyzing their influence on the molecular orientation, their implementation is limited to small molecules only.

Enhancing Composite Toughness Through Hierarchical Interphase Formation.

High strength and ductility are highly desired in fiber-reinforced composites, yet achieving both simultaneously remains elusive. A hierarchical architecture is developed utilizing high aspect ratio chemically transformable thermoplastic nanofibers that form covalent bonding with the matrix to toughen the fiber-matrix interphase. The nanoscale fibers are electrospun on the micrometer-scale reinforcing carbon fiber, creating a physically intertwined, randomly oriented scaffold.

Reactivity of the Polyamide Membrane Monomer with Free Chlorine: Role of Bromide.

Aromatic polyamide-based membranes are widely used for reverse osmosis (RO) and nanofiltration (NF) treatment but degrade when exposed to free chlorine (HOCl/OCl). The reaction mechanisms with free chlorine were previously explored, but less is known about the role of bromide (Br) in these processes. Br may impact these reactions by reacting with HOCl to form HOBr, which then triggers other brominating agents (BrO, Br, BrOCl, and BrCl) to form.

Reactivity of the Polyamide Membrane Monomer with Free Chlorine: Reaction Kinetics, Mechanisms, and the Role of Chloride.

Aromatic polyamide thin-film composite membranes are widely used in reverse osmosis (RO) and nanofiltration (NF) due to their high water permeability and selectivity. However, these membranes undergo biofouling and can degrade and eventually fail during free chlorine exposure. To better understand this effect, the reactivity of the polyamide monomer (benzanilide (BA)) with free chlorine was tested under varying pH and chloride (Cl) conditions.

Hydrothermal Synthesis and Processing of Barium Titanate Nanoparticles Embedded in Polymer Films.

Barium titanate nanoparticles embedded in flexible polymer films were synthesized using hydrothermal processing methods. The resulting films were characterized with respect to material composition, size distribution of nanoparticles, and spatial location of particles within the polymer film. Synthesis conditions were varied based on the mechanical properties of the polymer films, ratio of polymer to barium titanate precursors, and length of aging time between initial formulations of the solution to final processing of nanoparticles.