相关论文: Accurate modeling approach for the structural comp…
Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…
Trapping macromolecules in nanopits finds multifarious applications in polymer separation, filtering biomolecules etc. However, tuning the locomotion of polymers in channels of nanoscopic dimensions is greatly restricted by the comparative…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We investigate through non-equilibrium Molecular Dynamics simulations the structure and flow of fluids in functionalized nanopores. The nanopores are modeled as cylindrical structures with solvophilic and solvophobic sites. Two fluids are…
Packing problems have been a source of fascination for millenia and their study has produced a rich literature that spans numerous disciplines. Investigations of hard-particle packing models have provided basic insights into the structure…
Plasmonic structures are often fabricated by lithographic patterning of a thin metallic film. Properties of the thin film are intimately related to the quality of the resulting structures. Here we compare two kinds of thin gold films on…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
Rolling up of a layer with arbitrary lattice gives nanotube with very reach symmetry, described by a line group which is found for arbitrary diperiodic group of the layer and chiral vector. Helical axis and pure rotations are always…
We employ a self-consistent simulation approach based on quantum theory to investigate the physical properties of a pair of ferromagnetic and antiferromagnetic nanotubes. It was observed that under the given conditions, no matter the…
We discuss the role coarse-grained models play in the investigation of the structure and thermodynamics of bilayer membranes, and we place them in the context of alternative approaches. Because they reduce the degrees of freedom and employ…
The high aspect ratio of carbon nanotubes makes them prone to bending. To know how bending affects the tubes is therefore crucial for tube identification and for electrical component design. Very few studies, however, have investigated…
Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate extensively this phenomenon using all-atom molecular dynamics of ionic transport…
The adsorption of polymer and surfactant molecules onto colloidal particles or droplets in solution can be characterized non-destructively by scattering techniques. In a first part, the general framework of Dynamic Light Scattering, Small…
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for exotic physics: Peierls instability, charge density waves,…
We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory,…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
The electronic density of states of atomically resolved single-walled carbon nanotubes have been investigated using scanning tunneling microscopy. Peaks in the density of states due to the one-dimensional nanotube band structure have been…