Related papers: Structure and Pore Size Distribution in Nanoporous…
Pulsed laser-deposited amorphous carbon nanofoams are potential candidate for electrochemical energy storage applications due to ultra-light weight, large volumetric void fractions, and co-existence of sp, sp2 and sp3 carbon hybridization.…
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…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
We study the interfacial structure, stability, and elastic properties of composite carbon films containing nanotubes. Our Monte Carlo simulations show that Van der Waals forces play a vital role in shaping up the interfacial geometry,…
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…
Simulations and experiments of nanorods (NRs) show that co-assembly with block copolymer (BCP) melts leads to the formation of a superstructure of side-to-side NRs perpendicular to the lamellar axis. A mesoscopic model is validated against…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
Three-dimensional interconnected nanowire networks have recently attracted notable attention for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic and spintronic applications and for the design of…
Meso-scale calculations of pore collapse and hotspot formation in energetic crystals provide closure models to macro-scale hydrocodes for predicting the shock sensitivity of energetic materials. To this end, previous works obtained…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
We propose a numerical tool to mimic the pulsed deposition of nanoparticles, a technique used to fabricate thin films from the deposition of nanoparticles upon a substrate. We employ such tool under different initial conditions, in…
Pulsed Laser Deposition allows to obtain W and W-Ta alloy coatings with different nanostructures, monitored by X-ray diffraction. The correlation between such structures and the elastic properties is investigated for amorphous-like,…
Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings.…
Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…
The paper concerns the nanopowder high-speed, $10^4$ - $10^9$ s${}^{-1}$, compaction processes modeling by a two-dimensional granular dynamics method. Nanoparticles interaction, in addition to known contact laws, included dispersive…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
We report a carbon-fiber-tip based nanomanipulation system integrated into a scanning electron microscope for individual nanoparticle (NP) manipulation on a surface. Electrochemically etched amorphous carbon fiber tips with excellent…