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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 soft… Expand
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 major… Expand
Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy.
- T. K. Patra, F. Zhang, +6 authors S. K. Sankaranarayanan
- Materials Science, Medicine
- ACS nano
- 3 August 2018
Structural defects govern various physical, chemical, and optoelectronic properties of two-dimensional transition-metal dichalcogenides (TMDs). A fundamental understanding of the spatial distribution… Expand
Neural-Network-Biased Genetic Algorithms for Materials Design: Evolutionary Algorithms That Learn.
- T. K. Patra, V. Meenakshisundaram, Jui-Hsiang Hung, D. Simmons
- Computer Science, Chemistry
- ACS combinatorial science
- 15 March 2016
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
Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids.
- Jui-Hsiang Hung, T. K. Patra, V. Meenakshisundaram, J. H. Mangalara, D. Simmons
- Materials Science, Medicine
- Soft matter
- 6 February 2019
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 an… Expand
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. We… Expand
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 with… Expand
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 nanoparticles… Expand
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–surface… Expand
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 of… Expand