QSAR of Estrogen of Bisphenol A with 3D Vector of Atomic Property Correlation

Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation （3D-VAPC）, a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities （ER affinities, gene induction and cell proliferation） have high multiple correlation coefficient （Rcum^2=0.933, 0.813, 0.959） and cross verification coefficient （Qcum^2=0.847, 0.953, 0.798） by support vector machine （SVM）, which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.

Studies of Atomic Structure and Physical Properties of Metal Clusters in MgO by HREM and Nano-probe Methods

Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties

All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn

Segmented all-electron basis set of triple zeta valence quality plus polarization functions(TZP)for the elements of the fifth row to be used together with the zero-order regular approximation(ZORA)is carefully constructed.To correctly describe electrons distant from atomic nuclei,the basis set is augmented with diffuse functions giving rise to a set designated as ATZP-ZORA.At the ZORA-B3LYP theoretical level,these sets are used to calculate the ionization energy and mean dipole polarizability of some atoms,bond length,dissociation energy,and harmonic vibrational frequency of diatomic molecules.Then,these results are compared with the theoretical and experimental data found in the literature.Even considering that our sets are relatively compact,they are sufficiently accurate and reliable to perform property calculations involving simultaneously electrons from the inner shell and outer shell.The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated and the results are also discussed.

Spray Atomized and Codeposited Al-Li Based Metal-matrix Composites Processing and Properties

In spray atomization and codeposition, a molten stream of metal is disintegrated into a fine dispersion of droplets by high velocity gas jets. The resulting semi-solidified droplets are directed towards a substrate where they impact and collect as rapidly solidified splats. Relatively high rates of solidification are achieved as a result of the thinness of the splats and the rapid heat extraction during flight and upon impacting with the substrate. The processing method uses codeposition of the metallic semi-solidified droplets (metallic matrix) with the injected reinforcement ceramic particles. In the present paper, the microstructures, mechanical properties, interfacial properties, thermal stability and aging behaviour of spray atomized and codeposited Al-Li-X MMC's (injected X=SiC, Al2O3) are reported and correlated to the processing conditions.

Structural,electronic,and magnetic properties of transition-metal atom adsorbed two-dimensional GaAs nanosheet

By using first-principles calculations within the framework of density functional theory,the electronic and magnetic properties of 3d transitional metal（TM） atoms（from Sc to Zn） adsorbed monolayer Ga As nanosheets（Ga As NSs） are systematically investigated.Upon TM atom adsorption,Ga As NS,which is a nonmagnetic semiconductor,can be tuned into a magnetic semiconductor（Sc,V,and Fe adsorption）,a half-metal（Mn adsorption）,or a metal（Co and Cu adsorption）.Our calculations show that the strong p–d hybridization between the 3d orbit of TM atoms and the 4p orbit of neighboring As atoms is responsible for the formation of chemical bonds and the origin of magnetism in the Ga As NSs with Sc,V,and Fe adsorption.However,the Mn 3d orbit with more unpaired electrons hybridizes not only with the As 4p orbit but also with the Ga 4p orbit,resulting in a stronger exchange interaction.Our results may be useful for electronic and magnetic applications of Ga As NS-based materials.

AROMATIC BOND INCLUDING METALLIC ATOM IN COORDINATE COMPOUNDS AND SOME OF ITS PROPERTIES

Aromatic bond including metallic atom (Ni) is investigated by EHMO calculation.The NMR spectra and the mechanism for hydrolysis are discussed on the ground of results of computation.

All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

ATOMIC AND NUCLEAR PROPERTIES OF MATERIALS

Table 6.1 Abridged from pdg. ibl.gov/AtomicNuclearProperties by D. E. Groom （2007）. See web pages for more detail about entries in this table including chemical formulae, and for several hundred other entries. Quantities in parentheses are for gases at 20℃ and 1 atm, and square brackets indicate evaluation at 0℃ and 1 atm. Boiling points are at 1 atm.

Novel synthesis with an atomized microemulsion technique and characterization of nano-calcium carbonate(CaCO_3)/poly(methyl methacrylate) core-shell nanoparticles

The synthesis of hard-core/soft-shell calcium carbonate （CaCO3）/poly（methyl methacrylate） （PMMA） hybrid structured nanoparticles （〈100nm） by an atomized microemulsion polymerization process is reported. The polymer chains were anchored onto the surface of nano-CaCO3 through use of a cou- pling agent, triethoxyvinyl silane （TEVS）. Ammonium persulfate （APS）, sodium dodecyl sulfate （SDS） and n-pentanol were used as the initiator, surfactant and cosurfactant, respectively. The polymeriza- tion mechanism of the core-shell latex particles is discussed. The encapsulation of nano-CaCO3 by PMMA was confirmed using a transmission electron microscope （TEM）. The grafting percentage of the core-shell particles was investigated by thermogravimetric analysis （TGA）. The nano-CaCO3/PMMA core-shell par- ticles were characterized by Fourier transform infrared （FTIR） spectroscopy and differential scanning calorimetry （DSC）. The FTIR results revealed the existence of a strong interaction at the interface of the nano-CaCO3 particle and the PMMA, which implies that the polymer chains were successfully grafted onto the surface of the nano-CaCO3 particles through the link of the coupling agent, In addition, the TGA and DSC results indicated an enhancement of the thermal stability of the core-shell materials compared with that of the pure nano-PMMA, The nano-CaCO3/PMMA particles were blended into a polypropylene （PP） matrix by melt processing. It can also be observed using scanning electron microscopy （SEM） that the PMMA chains grafted onto the CaCO3 nanoparticles interfere with the aggregation of CaCO3 in the polymer matrix （PP matrix） and thus improve the compatibility of the CaCO3 nanoparticles with the PP matrix.

Magnetic Properties and Coercivity of MnGa Films Deposited on Different Substrates

MnGa films were grown by magnetron sputtering on thermally oxidized Si（Si/SiO2） and glass substrates. Films grown on single-crystal Si（100） substrate with different underlayers were prepared for comparison. It is found that the Si/SiO2 substrate is more suitable for growing high-coercivity MnGa films than the glass substrate, which is the result of the isolated-island-like growth. A coercivity of 9.7 kOe can be achieved for the 10 nm MnGa films grown on Si/SiO2 substrate at substrate temperature TS of 450 °C.Optimized experimental conditions are specified by changing the thickness of the MnGa films and the temperature of the substrates.