Related papers: Accurate modeling approach for the structural comp…
We introduce a model system of anisotropic colloidal `rocks'. Due to their shape, the bonding introduced via non-absorbing polymers is profoundly different from spherical particles: bonds between rocks are rigid against rotation, leading to…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
It is shown that nanotubes with thicker walls can be grown from strongly bonded multi-layered structures only in accord with some basic crystallographic principles. Either the diameters of such tubes remain large in comparison with the…
We present a multispectroscopic structural study of various nanotube samples with different tube diameters. We determine for each sample the mean bundle and tube diameter as well as the tube diameter distribution. The possibility to work on…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…
We examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face centered (fcc) and body centered (bcc) cubic lattices, which are confined by facets characterized by highly dense {100}, {110}, and {111}…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
The shape of crystalline nanoparticles (NP) can often be described by polyhedra with flat facet surfaces. Thus, structural studies of polyhedral bodies can help to describe geometric details of NPs. Here we consider compact polyhedra of…
The full symmetry groups for all single- and multi-wall carbon nanotubes are found. As for the single-wall tubes, the symmetries form nonabelian nonsymorphic line groups, enlarging the groups reported in literature. In the multi-wall case,…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal…
We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are…
Nanoparticles with hydrophobic capping ligands and amphiphilic phospholipids are both found to self-assemble into monolayer films when deposited on the air water interface. By separately measuring the anisotropic stress response of these…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
Polymers with the same chemical composition can provide different properties by reducing the dimension or simply by altering their nanostructure. Recent literature works report hundreds of examples of advances methods in the fabrication of…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
We identify configurational phases and structural transitions in a polymer nanotube composite by means of machine learning. We employ various unsupervised dimensionality reduction methods, conventional neural networks, as well as the…