相关论文: Theoretical formation of carbon nanomembranes unde…
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride…
New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
Optomechanical systems close to their quantum ground state and nonlinear nanoelectromechanical systems are two hot topics of current physics research. As high-reflectivity and low mass are crucial features to improve optomechanical coupling…
Biochars have been attracting renewed attention as economical and environmentally friendly carbon sequestration materials with a diverse range of applications. However, experimental developments may be limited by the lack of molecular-level…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
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…
Emergence of $\pi$-magnetism in open-shell nanographenes has been theoretically predicted decades ago but their experimental characterization was elusive due to the strong chemical reactivity that makes their synthesis and stabilization…
Filamentary structures are often identified in column density maps of molecular clouds, and appear to be important for both low- and high-mass star formation. Theoretically, these structures are expected to form in regions where the…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…
A series of experiments has identified mechanisms of carbon nano- and micro-structure formation at room temperature, without catalyst and in the environment of immiscible metallic surroundings. The structures include threaded nano fibres,…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab-initio total-energy…
A number of metal-based nanopowders such kinds as Fe, Co, Fe/Co alloy, Fe/C, Fe/organic shell were successfully produced by aerosol synthesis method. The mechanism of nanoparticles formation and the influence of experimental parameters on…
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…
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…