Materials Literature
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The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical nuclei of the crystallization transition is examined using common neighbor analysis…
A new LDA+U band calculation is performed on the Kondo insulator material YbB$_{12}$ and an energy gap of about 0.001Ryd is obtained. Based on this, a simple tight-binding model with 5d$ε$ and 4f $Γ_8$ orbitals on Yb atoms and the nearest neighbor $σ$-bonds between them is constructed with a good agreement to the abov…
Mesoporous silica was synthesised by sol–gel mineralisation using nematic liquid crystalline templates consisting of partially ordered suspensions of cellulose rod-like nanocrystals, ca. 145 × 13 nm in size. The nanorods were prepared by acid hydrolysis of cellulose powder and concentrated droplets evaporated onto gla…
Amorphous metallic alloys, also called metallic glasses, are of considerable technological importance. The metastability of these systems, which gives rise to various rearrangement processes at elevated temperatures, calls for an understanding of their diffusional behavior. From the fundamental point of view, these me…
Random lattice disorder produced by chemical substitution in ABO 3 perovskites can lead to the formation of dipolar impurities and defects that have a profound influence on the static and dynamic properties of these materials that are the prototypical soft ferroelectric (FE) mode systems. In these highly polarizable h…
Epitaxy of oxide materials on silicon (Si) substrates is of great interest for future functional devices using the large variety of physical properties of the oxides as ferroelectricity, ferromagnetism, or superconductivity. Recently, materials with high spin polarization of the charge carriers have become interesting…
Short peptides derived from p14ARF and Hdm2 (14 and 15 amino acids in length, respectively), two cancer associated proteins, have been found to co-assemble into amyloid-like structures. Larger protein domains containing these peptide segments interact in cells and also undergo a disorder-to-order transition upon bindi…
Heterophasic propylene−ethylene copolymers (HPEC) containing bis(2,2,6,6-tetramethyl-4-piperidinyl) sebacate (Tinuvin 770) as a hindered amine stabilizer (HAS) were thermally aged at 393 and 433 K. Two types of HPEC were examined, containing 25 and 10% ethylene (E), respectively, as ethylene/propylene rubber (EPR). Sp…
Although serine acetyltransferase (SAT) from Escherichia coli is homologous with a number of bacterial enzymes that catalyze O-acetyl transfer by a sequential (ternary complex) mechanism, it has been suggested, from experiments with the nearly identical enzyme from Salmonella typhimurium, that the reaction could proce…
[structure: see text] The synthesis of 1,4,5,8,9,12,13,16-octamethoxytetraphenylene (6) is accomplished in five steps from 3,6-dimethoxy-2-nitroaniline (8). Its inclusion property and the electrochemical data of the corresponding tetraquinone 7 are presented.
The synthesis and coordination chemistry of two porphyrin dimers linked either at the 5,5' or the 4,4' positions of 2,2'-bipyridine are described. These compounds, which may serve a molecular tectons for the constructions of a variety of supramolecular arrays of diverse function, reveal that the ground- and excited-st…
The Southeast Collaboratory for Structural Genomics consists of four working groups. The protein production group supplies/develops high-output production of Pyrococcus furiosus, Caenorhabditis elegans, and selected human proteins. The X-ray crystallography group conducts high-throughput structure production in parall…
The tautomeric, vibrational, and H-bonding characteristics of N4-methoxycytosine (N4MC) are investigated by a combined experimental, matrix-isolation Fourier transform infrared spectroscopic and computational study. For the theoretical part of the study, the methods RHF, MP2, and DFT(B3LYP) are used with the 6-31++G**…
A kind of carbon nanotube bundle has been synthesized by a simple one-step solvothermal reaction between Na and hexachlorobenzene (HCB) using NiCl 2 as catalyst precursor. Before the reaction, NiCl 2 was initially dispersed ultrasonically in cyclohexane then prereduced by Na at 230 °C to produce small Ni particles in…
The miscibility of metallocene linear low-density polyethylene (m-LLDPE) and Ziegler−Natta LLDPE (ZN-LLDPE) with linear high-density polyethylene (HDPE) was studied. The influences of composition distribution (CD) and branch content (BC) on the miscibility of m-LLDPE and ZN-LLDPE with HDPE were investigated with rheol…
In this study, an achiral liquid-crystalline azo polymer is irradiated with circularly polarized light, and the transmitted polarization data show evidence of photoinduced chirality. When the polarization of the laser is switched from left- to right-handed, the chirality of the polymer film is switched as well. In a m…
The preparation of two Ru(III) polyaminocarboxylate complexes, AMD6245 and AMD6221, and their nitrosyl analogues, AMD6204, AMD6263, and AMD3689, is described. The compounds are characterized by IR, ES-MS, and (13)C and (15)N NMR spectroscopy where appropriate and cyclic voltammetry. The crystal structures for AMD6245,…
Linear block copolymers of polystyrene and polysaccharide were synthesized using a block synthesis method with amino-terminated polystyrene and sodium cyanoborohydride as reducing agent. Different types of polysaccharides, dextrans, and maltodextrins with various molecular weights were used. IR spectroscopy indicated…
We develop a new united atom force field for computer simulations of poly(dimethylsiloxane) (PDMS) melts. The model is based on an explicit atom, class II potential studied previously. The effects of partial charges on the intermolecular structure are found to be stronger in the united atom model than in the explicit…
The solid-state chelation of transition metal ions (Co(2+), Ni(2+), and Cu(2+)) from aqueous solutions into the lithium aluminum layered double hydroxide ([LiAl(2)(OH)(6)]Cl x 0.5H(2)O or LDH) which has been pre-intercalated with EDTA (ethylenediaminetetraacetate) ligand has been investigated. The intercalated metal c…