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We propose a new class of semiconducting graphene-based nanostructures: hydrogenated graphene nanoripples (HGNRs), based on continuum-mechanics analysis and first principles calculations. They are formed via a two-step combinatorial…
We investigate thermal rectification in nanoporous silicon using a semi-classical Monte Carlo (MC) simulation method. We consider geometrically asymmetric nanoporous structures, and investigate the combined effects of porosity, inter-pore…
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203…
The paper presents the results of investigation of the structure of porous condensates of Ag-NaCl and Cu-NaCl composition; chemical and phase compositions and dimensions of nanoparticles, produced from the vapour phase by EBPVD method.…
In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by…
Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully…
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An important breakthrough is the recent preparation of nanoporous…
How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…
Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations. The detachment reaction of the metal centre of the…
Using grand canonical Monte Carlo simulations, we have explored the phenomenon of capillary condensation (CC) of Ar at the triple temperature inside infinitely long, cylindrical pores. Pores of radius R= 1 nm, 1.7 nm and 2.5 nm have been…
Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
Geologic cores are rock samples that are extracted from deep under the ground during the well drilling process. They are used for petroleum reservoirs' performance characterization. Traditionally, physical studies of cores are carried out…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
Macroscopic fibres of carbon nanotubes are hierarchical structures combining long building blocks preferentially oriented along the fibre axis and a large porosity arising from the imperfect packing of bundles. Synchrotron small-angle X-ray…
Nanofibrous networks are the foundation and natural building strategy for all life forms on our planet. Apart from providing structural integrity to cells and tissues, they also provide a porous scaffold allowing transport of substances,…
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the…
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal…