Materials Literature
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The variational method for the calculation of the electronic polarizability of molecules within the NDDO-based semiempirical MO methods MNDO, AM1, and PM3 was parametrized to improve its accuracy. A training set of 156 compounds was used to fit 34 parameters simultaneously for 12 elements using a simplex optimization.…
The structure and dynamics of sodium disilicate are studied by molecular dynamics computer simulation. The structure is described by a partially destroyed tetrahedral SiO4 network and a spherical superstructure formed by the silicon and sodium atoms. The static structure factor of this simulation is in very good agree…
Deposition of thin films of LaMnO 3 from β-diketonate-type (thd) precursors and ozone in an ALE reactor has been demonstrated. At low temperatures, the Mn-O growth from the Mn(thd) 3 precursor is retarded by the growth of the La-O deposit. By tuning of the pulsing ratio, full control of the stoichiometry of the deposi…
The shape memory effect, superelasticity and two-way shape memory effect of Ni-rich Ti-Ni sputter-deposited thin films were evaluated quantitatively. The results indicated that they are almost comparable to those of bulk specimens. On the other hand, Ti-rich Ti-Ni thin films were found to exhibit a good shape memory b…
Novel hydrogen storage Mg/G composites prepared by mechanical grinding of magnesium (Mg) and graphite carbon (G) with benzene have been found to incorporate new hydrogen-storing sites, other than those due to the magnesium component, and can take up hydrogen reversibly.
Abstract A coherent approach for the design of reactive crystallization systems is presented by incorporating reaction and crystallization kinetics, and mass transfer, into an existing equilibrium‐based conceptual design method. A generic model for a well‐mixed crystallizer is developed; it is applicable to reacting s…
The static electronic longitudinal polarizability (α) and second hyperpolarizability (γ) of all-trans planar polyacetylene chains have been computed at different levels of approximation by varying the bond length alternation (BLA) along the conjugated backbone. Although the restricted Hartree–Fock (RHF) and second-ord…
The preparation and characterization of microparticles produced from a new class of functionalized, biodegradable, comblike graft copolymers is presented. The copolymers are polyester-polyamino acid hybrids, composed of a poly(L-lactic acid-co-L-lysine) (PLAL) backbone, and poly(L-lysine), poly(D,L-alanine) or poly(L-…
Zirconia, titania, titania–alumina and silica–alumina supported and unsupported MnOx catalysts were prepared and characterized by X-ray diffractometry and photoelectron spectroscopy, infrared spectroscopy and nitrogen sorptometry. Their catalytic activities were tested towards total oxidation of carbon monoxide and me…
The concept of molecular switching within a cyclic four-stage process is introduced on the basis of two structurally fused photochromic systems (A–D). The synthesis of 1,8a-dihydro-2,3-bis(2,5-dimethyl-3-thienyl)azulene-1,1-dicarbonitrile (open/closed A) is described; irradiation with UV light leads to an equilibrium…
Niobia-supported cobalt catalysts were prepared by incipient wetness impregnation and were characterized by X-ray diffraction (XRD), diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS), temperature-programmed reductioon (TPR) and magnetic measurements. At least two different types of cobalt…
Broader usage of biodegradable plastics in packaging and disposable products as a solution to environmental problems would heavily depend on further reduction of costs and the discovery of novel biodegradable plastics with improved properties. As the first step in our pursuit of eventual usage of industrial food waste…
Superconducting samples with to line T c values as high as 126 K were obtained in the Ba-Ca-Cu-O system by means of high-pressure synthesis. The X-ray powder diffraction pattern obtained for the as-synthesized 126 K phase was indexed with a tetragonal unit cell and lattice parameters, a=3.85 Å and c=28.3 Å. When expos…
Two new candidates for nonlinear optical (NLO) materials, [MoOS3Cu3(SCN)(Py)5] (1) and [WOS3Cu3(SCN)(Py)5] (2), were synthesized. They show nest-shaped skeletal structure. The crystal structure of compound (1) was characterized by X-ray diffraction. The NLO properties of 1 and 2 were determined through the Z-scan tech…
The EPR investigations of Cu 2+ doped K 2 Zn(SO 4 ) 2 .6(H 2 O) and (NH 4 ) 2 Zn(SO 4 ) 2 .6(H 2 O) Tutton salts in a temperature range of 4.2-300 K are reported. The analysis of the temperature dependences of the g -factors points to significant differences between Jahn-Teller Cu(H 2 O) 6 2+ complexes in the ammonium…
Capacitive couplers are widely used as sensors for in-service/online partial discharge (PD) measurement in rotating machines. They are permanently installed in operating generators and motors to detect partial discharges. The capacitive couplers traditionally used for PD detection on rotating machines have been 80 pF.…
Dominique Laurier, Denis Bard; Epidemiologic Studies of Leukemia among Persons under 25 Years of Age Living Near Nuclear Sites, Epidemiologic Reviews, Volume 21
In methanol, the sodium complex of the monovacant Lindqvist-type nitrosyl polyoxomethoxomolybdate [Mo5O13(OMe)4(NO)]3– reacted with a number of divalent or trivalent cations, including Ca2+, Sr2+, Ba2+, Ce3+, Eu3+ and Bi3+, to yield 2∶1 complexes of the type [X{Mo5O13(OMe)4(NO)}2]n– which have been isolated as tetrabu…
The hydrothermal syntheses, crystal structures and thermal behaviours of three new 3-D framework molybdenum(VI) oxide hybrid materials, [MoO 3 (pyz) 0.5 ] 1 (pyz=pyrazine), [{Cu(pip) 0.5 }MoO 4 ] (pip=piperazine) 2 and [H 2 Mo 2 Cu 3 O 10 ] 3, are presented. 1 and 2 that are hybrids of inorganic oxide layers and bridg…
The influence of the synthesis route of Mg 2 Co hydrogen-storage alloy has been studied. It is shown here that mechanical alloying (MA) allows one to obtain crystallized products after milling for 100 h. It seems to crystallize in a face centered cubic structure (a=1.153 nm). However, when the milling is continued bey…