Related papers: Structure and Pore Size Distribution in Nanoporous…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
The nanostructure and the carbon distribution in a pearlitic steel processed by torsion under high pressure was investigated by three-dimensional atom probe. In the early stage of deformation (shear strain of 62), off-stoichiometry…
Carbon capture and storage (CCS) technology has been applied successfully in recent decades to reduce carbon emissions and alleviate global warming. In this regard, shale reservoirs present tremendous potential for carbon dioxide (CO2)…
Nanoporous materials are of broad interest for various applications, in particular advanced thermoelectric materials. The introduction of nanoscale porosity, even at modest levels, has been known to drastically reduce a materials thermal…
Results from proton-proton ($pp$) collisions have routinely been used as a baseline to analyze and understand the production of QCD matter expected to be produced in nuclear collisions. But recent studies of small systems formed in $pp$…
Thermal plasma has emerged as an effective approach for producing carbon nanostructures without the need for specific catalysts nor substrates. While efforts have focused on the effect of process parameters such as reaction pressure, input…
The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young's…
Laser Powder Bed Fusion has become a widely adopted method for metal Additive Manufacturing (AM) due to its ability to mass produce complex parts with increased local control. However, AM produced parts can be subject to undesirable…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
A model linking the molecular-scale dynamics of fluids confined to nano-pores to nuclear magnetic resonance (NMR) relaxation rates is proposed. The model is fit to experimental NMR dispersions for water and oil in an oil shale assuming that…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…
The mechanical properties of aggregated colloids depend on the mutual interplay of inter-particle potentials, contact forces, aggregate structure and material properties of the bare particles. Owing to this variety of influences…
NPs are ultrafine-grain crystal or amorphous substances which are as small as 100nm. They have unique physical, chemical and mechanical properties, which are very different from those of large scale materials. This uniqueness is attributed…