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Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: dispersion vs. agglomeration.
In this work, we study the influence of polymer chain length (m), based on Lennard-Jones potential, and nanoparticle (NP)-polymer interaction strength (ɛnp) on aggregation and dispersion of softExpand
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Designing Sequence-Specific Copolymer Compatibilizers Using a Molecular-Dynamics-Simulation-Based Genetic Algorithm
Compatibilizers—surfactant molecules designed to improve the stability of an interface—are employed to enhance material properties in settings ranging from emulsions to polymer blends. A majorExpand
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Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy.
Structural defects govern various physical, chemical, and optoelectronic properties of two-dimensional transition-metal dichalcogenides (TMDs). A fundamental understanding of the spatial distributionExpand
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Neural-Network-Biased Genetic Algorithms for Materials Design: Evolutionary Algorithms That Learn.
TLDR
Neural-network-biased genetic algorithm (NBGA) for combining genetic algorithms, machine learning, and high-throughput computation or experiment to discover materials with extremal properties in the absence of pre-existing data. Expand
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Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids.
The origin of the precipitous dynamic arrest known as the glass transition is a grand open question of soft condensed matter physics. It has long been suspected that this transition is driven by anExpand
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Polymer directed aggregation and dispersion of anisotropic nanoparticles.
The aggregation and dispersion of two anisotropic nanoparticles (NPs), cubes and tetrahedrons, in a polymer matrix are studied in this work using coarse-grained molecular dynamics simulations. WeExpand
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Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers.
Grand-canonical transition-matrix Monte Carlo and histogram reweighting techniques are used herein to study the vapor-liquid coexistence properties of two-dimensional (2D) flexible oligomers withExpand
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Substrate directed self-assembly of anisotropic nanoparticles
We present a molecular dynamics study on the self-assembly of anisotropic nanoparticles—triangles and tetrahedrons on a flat surface. We observe ordered and disordered aggregates of nanoparticlesExpand
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Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium
Abstract The suspension and adsorption of silica nanoparticles on a cellulose surface, in an aqueous medium is investigated using Brownian dynamic simulations. The inter particle and particle–surfaceExpand
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Surface electrophoresis of ds-DNA across orthogonal pair of surfaces
A gel free microchannel device made up of polydimethyl siloxane is fabricated for the surface based electrophoresis of double stranded deoxy-ribonucleic acid (DNA) molecules. In the presence ofExpand
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