Related papers: Structure and Pore Size Distribution in Nanoporous…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
We report the Nucleated Atomistic Grain Growth Simulator (NAGGS) as a new tool to model the growth of realistic nanosized dust grains through the progressive accretion of monomers onto a nucleated seed. NAGGS can be used with open source…
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
The use of polymer nanocomposites as gas barrier materials has seen increasing interest, including applications involving hydrogen transport and storage. Better understanding of gas transport through those polymeric systems requires 3D…
Ion adsorption and dynamics in porous carbons is crucial for many technologies such as energy storage and desalination. Nuclear Magnetic Resonance (NMR) spectroscopy is a key method to investigate such systems thanks to the possibility to…
Defects in graphene are both a boon and a bane for applications - they can induce uncontrollable effects but can also provide novel ways to manipulate the properties of pristine graphene. Nanoporous Graphene, which contains nanoscopic…
Liquid-metal infiltrated Cu30Mo70 (weigth percentage) is subjected to severe plastic deformation using high pressure torsion. The initially equiaxed dual phase structure is gradually transformed into a lamellar structure composed of…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
Wrinkles in monolayer graphene (GN) affect the GN electronic and transport properties. Defined network of wrinkles can be reached by placing the GN on the substrate decorated with the nanoparticles (NPs). In order to explain mechanism…
In this paper, we present a new method for the magnetic characterization of bulk materials, microstructures, and nanostructures. We investigated the magnetic and morphological properties of two colloidal dispersions of iron oxide (Fe3O4)…
Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…
We introduce a technique for extracting microstructural geometry from NMR lineshape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging from the generally held view of FID…
We report on an investigation on the properties of ultra-low density, fractal, Carbon nanofoams fabricated with the nanosecond and femtosecond pulsed-laser deposition (PLD) techniques. We measure through innovative techniques the foam mean…
Nanoporous metals allow for tailoring composition and surface-to-volume ratio, both aspects critical for applications in catalysis. Here, Ag70Au30 (2 at. %) films with a face-centered cubic structure were deposited at 400{\deg}C, either…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it…