In Vitro and In-Silico Assessment of Gaussian Curvature-driven Internalization Kinetics of Nanoparticles.

Nanoparticles have been of significant interest in various biomedical domains such as drug delivery, gene delivery, cytotoxicity analysis, and imaging. Despite the synthesis of a variety of nanoparticles, their cellular uptake efficiency remains a substantial obstacle, with only a small fraction of delivered nanoparticles (NPs) have been reported to traverse the cell membrane within 24 h. Consequently, higher doses are often necessitated, leading to increased toxicity concerns.

Vacancy Rich TiB Nanosheets Promote Electrochemical Ammonia Synthesis.

The ability to exfoliate transition metal diborides has led to a renewed interest in their prospect to be applied as catalysts for electrochemical reactions. This is due to an enhanced access to the unprecedented interfaces these nanomaterials offer. In this work, we show that nanosheets exfoliated from TiB exhibit vacancies that facilitate an excellent interface for catalyzing nitrogen reduction reaction (NRR).

Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide-Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study.

High-performance natural materials with superior mechanical properties often possess a hierarchical structure across multiple length scales. Nacre, also known as the mother of pearl, is an example of such a material and exhibits remarkable strength and toughness. The layered hierarchical architecture across different length scales is responsible for the efficient toughness and energy dissipation.

Nitrogen adsorption charge transfer on vacancies created during surfactant assisted exfoliation of TiB.

Titanium diboride (TiB), a layered ceramic material, comprised of titanium atoms sandwiched in between honeycomb planes of boron atoms, exhibits a promising structure to utilize the rich chemistry offered by the synergy of titanium and boron. TiB has been primarily investigated and applied in its bulk form. This perspective is, however, fast evolving with a number of efforts aimed at exfoliating TiB.

Tensile and Viscoelastic Behavior in Nacre-Inspired Nanocomposites: A Coarse-Grained Molecular Dynamics Study.

Organisms hold an extraordinarily evolutionary advantage in forming complex, hierarchical structures across different length scales that exhibit superior mechanical properties. Mimicking these structures for synthesizing high-performance materials has long held a fascination and has seen rapid growth in the recent past thanks to high-resolution microscopy, design, synthesis, and testing methodologies. Among the class of natural materials, nacre, found in mollusk shells, exhibits remarkably high mechanical strength and toughness.

A Generative Approach to Materials Discovery, Design, and Optimization.

Despite its potential to transform society, materials research suffers from a major drawback: its long research timeline. Recently, machine-learning techniques have emerged as a viable solution to this drawback and have shown accuracies comparable to other computational techniques like density functional theory (DFT) at a fraction of the computational time. One particular class of machine-learning models, known as "generative models", is of particular interest owing to its ability to approximate high-dimensional probability distribution functions, which in turn can be used to generate novel data such as molecular structures by sampling these approximated probability distribution functions.

Development of Chemical Kinetics Models from Atomistic Reactive Molecular Dynamics Simulations: Application to Iso-octane Combustion and Rubber Ablative Degradation.

Modeling the complex chemical phenomena resulting from multiple active species and long-chain polymers is limited by uncertainties in the reaction rate parameters, which increase rapidly with the number of active species and/or reaction pathways. Reactive molecular dynamics simulations have the potential to help obtain in-depth information on the chemical reactions that occur between the polymer (e.g.

Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon.

In this work, we study diffusion of gases in porous amorphous carbon at high temperatures using equilibrium molecular dynamics simulations. Microporous and mesoporous carbon structures are computationally generated using liquid quench method and reactive force fields. Motivated by the need to understand high temperature diffusivity of light weight gases like H2, O2, H2O, and CO in amorphous carbon, we investigate the diffusion behavior as function of two important parameters: (a) the pore size and (b) the concentration of diffusing gases.