相关论文: Polypeptide A9K at Nanoscale Carbon: Simulation St…
The ability to engineer localized surface plasmon resonances at large scale usually relies on precise nanoscale patterning. Here, we demonstrate that mid-infrared plasmonic responses can instead emerge in unpatterned polysilicon films…
The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared…
The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…
We have calculated the binding energy of various nucleobases (guanine (G), adenine (A), thymine (T) and cytosine (C)) with (5,5) single-walled carbon nanotubes (SWNTs) using ab-initio Hartre-Fock method (HF) together with force field…
The compressive strength of unidirectional fiber composites in the form of Kevlar yarn with a thin outer layer of graphene was investigated and modeled. Such fiber structure may be fabricated by using a strong chemical bond between Kevlar…
Graphene nanoribbons show exciting electronic properties related to the exotic nature of the charge carriers and to local confinement as well as atomic-scale structural details. The local work function provides evidence for such structural,…
(See the complete abstract within the thesis in both English and German versions) In this thesis, the process conditions of the epitaxial graphene growth through a socalled polymer-assisted sublimation growth method are minutely…
Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In…
Nanometer thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densification of these pristine films provides an important way to…
This article deals with the multiscale modeling of stress transfer characteristics of nano-reinforced polymer composite reinforced with regularly staggered carbon fibers. The distinctive feature of construction of nano-reinforced composite…
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve high-performance polymer-based nanocomposites through the…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Nanoparticles coated with hydrophilic polymers often show a reduction in unspecific interactions with the biological environment, which improves their biocompatibility. The molecular determinants of this reduction are not very well…
This is the first report on the critical nature of nanolattice formability of different particle size (~4-10nm) of monodispersed nickel nanoparticles. They exhibit strikingly hexagonal close-packed (hcp) nanolattices without extra forces,…
Substituting heteroatoms and non-benzenoid carbons into nanographene structure offers an unique opportunity for atomic engineering of electronic properties. Here we show the bottom-up synthesis of graphene nanoribbons (GNRs) with embedded…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
Field-enhanced infrared molecular spectroscopy has been widely applied in chemical analysis, environment monitoring, and food and drug safety. The sensitivity of molecular spectroscopy critically depends on the electromagnetic field…
Graphene based nanomaterials have attracted significant attention for their potentials in biomedical and biotechnology applications in recent years, owing to the outstanding physical and chemical properties. However, the interaction…
Biomedical applications of carbon nanotubes have attracted much attention in recent years. Here, we summarize our previously developed protocols for functionalization and bioconjugation of single wall carbon nanotubes (SWNTs) for various…
Fibres of ultralong and aligned carbon nanotubes (CNT) have axial properties above reference engineering materials, proving to be exceptional materials for application in structural composites, energy storage and other devices. For CNT…