Materials Literature
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The binding energies of multiple CO molecules to five-atom silver-gold cluster cations have been obtained employing temperature dependent gas phase ion trap measurements and ab initio calculations. The CO binding energies to Ag(n)Au(m)(+) (n + m = 5) decrease with increasing number of silver atoms. Most strikingly, af…
Synthesis of new heterometallic layered magnets with controlled chirality have been achieved by insertion of chiral and non-chiral salen-type Ni(II) complexes into copper and cobalt layered simple hydroxides.
Dendrimers are polymers with unique properties that make them promising in a variety of applications such as potential drug and gene delivery systems. PAMAM dendrimers, in particular, have been widely investigated and are efficiently translocated into the cell. The mechanism of translocation, however, is still unknown…
Electron donor-acceptor compounds 1 (asymmetrical push-pull derivative) and 2 (symmetrical push-pull-push derivative) were studied in which one (push-pull) or two aniline units (push-pull-push) are connected to a biphenyl group via triazole linkers, made by "click" chemistry. Steady-state and time-resolved spectroscop…
Urchin-like CdWO4 microspheres with hollow interiors have been successfully synthesized by a facile template free hydrothermal treatment method. The urchin-like CdWO4 hollow spheres are composed of radiatively assembled single-crystalline CdWO4 nanorods with lengths of several hundred nm and widths of 25–80 nm. The sa…
Redox-responsive, hydrophobically associating polymers which can change their structures, conformations and properties through specific redox reaction are interesting, because they can be used to construct novel biosensors and can be applied to environmentally benign electro-functional systems, such as electrically sw…
Gadonanotubes (GNTs), which are powerful new T(1)-weighted MRI contrast agents, were derivatized with serine amino acid substituents to produce water-soluble (2 mg ml(-1)) ser-gadonanotubes (ser-GNs) as magnetic nanoprobes for intracellular labeling. The ser-GNTs were used to efficiently label MCF-7 human breast cance…
We perform monomer-resolved computer simulations of high-generation dendritic molecules, varying the amount of charge and the spacer length between subsequent generations. Charged entities (monomers and counterions) are simulated with the explicit Coulomb interaction, employing the Ewald summation technique. We discov…
An integrated approach of experiment and theoretical computation to acquire enthalpies of formation for ternary compounds is described. The enthalpies of formation (DHf ) for Al71Fe19Si10 and Al31Mn6Ni2 are measured via a calorimeter. Miedema model, CALPHAD and first-principles method are employed to calculate DHf for…
The reaction of PhBCl(2) with free base triarylcorroles results in a spontaneous reduction to give diboron corrole complexes (PhBHBPh)(Cor) in which a proton has been captured to form a bridging B-H-B group encapsulated within the corrole ligand. The proposed mechanism is supported by the reaction of PhBF(2) with H(3)…
Pitch-based carbon fibers are commonly used to produce polymeric carbon fiber structural composites. Several investigations have reported different methods for dispersing and subsequently aligning carbon nanotubes (CNTs) as a filler to reinforce polymer matrix. The significant difficulty in dispersing CNTs suggested t…
The papermaking industry can benefit a lot from nanotechnology. This versatile technology can also be used in the area of fillers for papermaking wet end applications. In such applications the main technological examples currently available include wet end addition of commercially available nanofillers, formation of n…
This paper examines a novel model of an Adaptive Tuneable Dynamic Vibration Absorber (ATDVA), based on the use of Shape Memory Alloy materials (SMA). Being adaptive, the absorber is able to track variation of the structural dynamic response. The absorber architecture is extremely simple: it consists of a clamped SMA w…
Cellulose is the homopolymer of (1→4)-β- d -glucose. The chemical composition of this polymer is simple, but understanding the conformation and packing of cellulose molecules is challenging. This chapter describes the structure of cellulose from the perspective of molecular mechanics simulations, including conformatio…
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Four organic–inorganic hybrids were respectively synthesized via hydrosilylative addition reaction between octahydridosilsesquioxane (POSS) and linear dienes with different numbers of methylene groups, and well characterized by FTIR, 13C NMR and 29Si NMR technologies. It is confirmed that the hybrids have well-defined…
Reaction of excess cyanide with a ruthenium(VI) nitrido complex bearing a tridentate Schiff base ligand produces a novel tricyanoruthenium(III) complex in which nucleophilic substitution of an imine hydrogen of the Schiff base by cyanide has occurred, this complex is a useful building block for the construction of 3d-…
Purpose: The main goal of the research carried out was developing the design methodology for the new highspeed steels with the required properties, including hardness and fracture toughness, as the main properties guaranteeing the high durability and quality of tools made from them. It was decided that hardness and fr…
We have predicted the stable and low-energy metastable structures for (ZrO(2))(n) clusters, where n = 1 to 12, employing Density Functional Theory (DFT) at the PBEsol0 level. A process of data mining and the application of an evolutionary algorithm to three different energy landscapes, as defined by interatomic potent…
We study the stability of polymer-shelled bubbles with controlled dimensions generated from air-in-oil-in-water (A/O/W) compound bubbles. We show that the ratio of the shell thickness to bubble radius is critical in generating un-deformed polymer-shelled bubbles from A/O/W compound bubbles. In addition, the effects of…