Materials Literature
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The diffusion pathways of lysozyme adsorbed to a model charged ionic surface are studied using fully atomistic steered molecular dynamics simulation. The simulations start from existing protein adsorption trajectories, where it has been found that one particular residue, Arg128 at the N,C-terminal face, plays a crucia…
We analyze magnetic order in Fe chalcogenide ${\mathrm{Fe}}_{1+y}\mathrm{Te}$, the parent compound of the high-temperature superconductor ${\mathrm{Fe}}_{1+y}{\mathrm{Te}}_{1\ensuremath{-}x}{\mathrm{Se}}_{x}$. Experiments show that magnetic order in this material contains components with momentum ${Q}_{1}=(\ensuremath…
We describe here a simple and versatile route for the preparation of a tridentate ligand that not only provides stable interactions with colloidal semiconductor nanocrystals (quantum dots, QDs) but also makes them water soluble. The designed ligand incorporates a biocompatible solubilizing polyethylene glycol (PEG) ch…
Abstract Poly(ethylene terephthalate) (PET) is a highly inert packaging material that exhibits low interaction with foodstuff and consequently a limited diffusion of migrants. Migration modeling can therefore be used as an alternative to experimental migration tests in order to confirm compliance of PET packaging mate…
Metallosupramolecular polymers, consisting of both inorganic and organic phases, offer an interesting platform for the in situ formation of metal nanoparticles embedded in a polymer film. Here, we report the synthesis and characterization of Pt-containing supramolecular polymers, prepared from 4-oxy-2,6-bis(10-methylb…
Passgenaue Katalyse: Kavitätenkonforme dimetallische Ni/Pd-Nanopartikel unterschiedlicher Zusammensetzung wurden im Metall-organischen Gerüst MIL-101 erzeugt. Experimentelle Befunde und MD-Simulationen belegen das Vorliegen durchmischter dimetallischer Partikel, die ausgeprägte synergetische Effekte in der Flüssigphas…
In this paper, we present a detailed investigation of the size dependence of the optical transitions of colloidal CdTe QDs ranging in diameter from 2.9 to 14.8 nm. The energy integrated absorption cross section per CdTe unit is investigated in detail for the lowest two exciton transitions (1S 3/2(h) –1S (e) and 2S 3/2…
Abstract In situ uniaxial tensile experiments on as‐fabricated and helium‐implanted 100 nm‐diameter Cu/Fe bicrystals unearth the effect of individual face‐centred‐cubic/body‐centred‐cubic (fcc‐bcc) interfaces on improving radiation‐damage tolerance and helium absorption. Arrays of nanotensile specimens, each containin…
The structural, electronic and magnetic properties of TbMn(1-x)Co(x)O(3) (0.1 ≤ x ≤ 0.9) compounds are reported. The samples are isostructural to TbMnO(3) adopting the orthorhombic distorted perovskite structure (Pbnm), except for x = 0.4, 0.5 and 0.6, where an ordered double perovskite structure (P2(1)/n) is found. X…
A series of hyperbranched polylactides (HB-PLLAs) with different branching densities were prepared by the self-polycondensation of AB 2 -type macromonomers (degree of polymerization of polylactides ( n ) = 5.0, 8.4, 19, 29, and 42). The high-molecular-weight HB-PLLAs ( M w = 4.95 × 10 4 –1.47 × 10 5 ) were prepared in…
Controlled dual mode scanning tunneling microscopy (STM) experiments and first-principles simulations show that the tunneling conditions can significantly alter the positive-bias topographic contrast of geometrically corrugated titania surfaces such as rutile TiO2(011)-(2×1). Depending on the tip-surface distance, two…
BACKGROUND: The analysis of cellulose molecular weight distributions by gel permeation chromatography (GPC) is a powerful tool to obtain detailed information on enzymatic cellulose hydrolysis, supporting the development of economically viable biorefinery processes. Unfortunately, due to work and time consuming sample…
The valence band structure of rubrene single crystals was experimentally determined by high-resolution angle-resolved and excitation-energy-dependent photoelectron spectroscopy at room temperature. The energy position of the peak derived from the highest occupied molecular orbital did not depend on the excitation ener…
A highly tunable design for obtaining double resonance substrates to be used in surface-enhanced Raman spectroscopy is proposed. Tandem truncated nanocones composed of Au-SiO(2)-Au layers are designed, simulated and fabricated to obtain resonances at laser excitation and Stokes frequencies. Surface-enhanced Raman scat…
We investigate the self-assembly of coil–semiflexible block copolymers in 2D positional space by using self-consistent field theory (SCFT) based on the wormlike chain model for the semiflexible block and the Gaussian chain model for the coil block. A highly accurate and efficient operator splitting pseudospectral algo…
We investigate the morphological evolution of nonaxisymmetric capillary bridges in slit-pore geometry as the height of the pore and aspect ratio of the bridge are varied. The liquid bridges are formed between two hydrophobic surfaces patterned with hydrophilic strips. The aspect ratio of the capillary bridges (length/…
Protein polymers are repetitive amino acid sequences that can assemble monodisperse nanoparticles with potential applications as cancer nanomedicines. Of the currently available molecular imaging methods, positron emission tomography (PET) is the most sensitive and quantitative; therefore, this work explores microPET…
Abstract In this work, due to the effective interfacial interactions between reduced graphene oxide (RGO) planes and polyaniline (PANI) chains, a conductive network was designed and fabricated by in situ polymerization of aniline monomer on the RGO planes. Then, the polyvinyl chloride (PVC) was modified with the condu…
The interaction of nanodiamond (ND) particles produced by detonation synthesis with water molecules in ND water suspensions was studied using Raman and photoluminescence spectroscopy. To address the role of the surface chemistry of ND particles, NDs with heterogeneous surface groups as well as ND particles enriched wi…
The objective of this study was to evaluate the biodegradability of thiolated chitosans in comparison to unmodified chitosan. Mediated by carbodiimide, thioglycolic acid (TGA) and mercaptonicotinic acid (MNA) were covalently attached to chitosan via formation an amide bond. Applying two different concentrations of car…