相关论文: Accurate modeling approach for the structural comp…
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the…
The full geometrical symmetry groups (the line groups) of the monolayered, 2Hb and 3R polytypes of the inorganic MoS2 and WS2 micro- and nanotubes of arbitrary chirality are found. This is used to find the coordinates of the representative…
The nucleation and growth of single wall carbon nanotubes from a carbon-saturated catalytic particle surrounded by a single sheet of graphene is described qualitatively by using a very restricted number of elementary processes, namely…
We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To this aim we study a simplified pore model across a…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
How the geometry of nano-sized confinement affects dynamics of biomaterials is interesting yet poorly understood. An elucidation of structural details upon nano-sized confinement may benefit manufacturing pharmaceuticals in biomaterial…
We present a coarse-grained model for evaluation of interactions of globular proteins with nanoparticles. The protein molecules are represented by one bead per aminoacid and the nanoparticle by a homogeneous sphere that interacts with the…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…
We derive periodic multilayer absorbers with effective uniaxial properties similar to perfectly matched layers (PML). This approximate representation of PML is based on the effective medium theory and we call it an effective medium PML…
Media and membranes composed of micrometric-diameter pores are well known in academia and industry to be capable of efficacious nanofiltration of fluids once the pore inner surfaces are coated with nanostructures. Given the large mismatch…
Recently there has been considerable interest in the properties of carbon nanotori. Such nanotori can be parametrized according to their radii, their chiralities, and the twists that occur upon joining opposite ends of the nanotubes from…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
We explore the structural properties of anomalous fluids confined in a nanopore using Molecular Dynamics simulations. The fluid is modeled by core-softened (CS) potentials that have a repulsive shoulder and an attractive well at a further…
Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the…
A framework is presented for understanding the common character of proteins. Proteins are linear chain molecules. However, the simple model of a polymer viewed as spheres tethered together does not account for many of the observed…
For the first time, an approach is suggested for the quantitative description of the electronic structure of single-walled carbon nanotubes and the prediction of active sites for the tube controlled functionalization in view of the tube…
A large body of experimental work on the microstructure and dynamics of simplifiedindustrial nanocomposites made of disordered silica filler in a styrene-butadiene matrixby solid-phase mixing is regrouped and critically discussed in this…
The distances over which biological molecules and their complexes can function range from a few nanometres, in the case of folded structures, to millimetres, for example during chromosome organization. Describing phenomena that cover such…