Spatio-temporal patterns and driving forces of urban land expansion in china during the economic reform era

Along with its economic reform, China has experienced a rapid urbanization. This study mapped urban land expansion in China using high-resolution Landsat Thematic Mapper and Enhanced Thematic Mapper data of 1989/1990, 1995/1996 and 1999/2000 and analyzed its expansion modes and the driving forces underlying this process during 1990-2000. Our results show that China's urban land increased by 817 thousand hectares, of which 80.8% occurred during 1990-1995 and 19.2% during 1995-2000. It was also found that China's urban expansion had high spatial and temporal differences, such as four expansion modes, concentric, leapfrog, linear and multi-nuclei, and their combinations coexisted and expanded urban land area in the second 5 y was much less than that of the first 5 y. Case studies of the 13 mega cities showed that urban expansion had been largely driven by demographic change, economic growth, and changes in land use policies and regulations.

Impacts of socio-economic factors on sediment yield in the Upper Yangtze River

In recent years, the role of human activities in changing sediment yield has become more apparent for the construction of hydraulic engineering and water conservation projections in the Upper Yangtze River, but it has not been evaluated at the macro scale. Taking Sichuan Province and Chongqing City as an example, this paper studies the relationship between socio-economic factors and sediment yield in the Upper Yangtze River based on section data in 1989 and 2007. The results show that sediment yield is significantly correlated with population density and cultivated area, in which the former appears to be more closely related to sediment yield. Moreover, in the relation of sediment yield vs. population density, a critical value of population density exists, below which the sediment yield increases with the increase of population density and over which the sediment yield increases with the decrease of population density. The phenomenon essentially reflects the influence of natural factors, such as topography, precipitation and soil property, and some human activities on sediment yield. The region with a higher population density than critical value is located in the east of the study area and is characterized by plains, hills and low mountains, whereas the opposite is located in the west and characterized by middle and high mountains. In the eastern region, more people live on the lands with a low slope where regional soil erosion is slight; therefore, sediment yield is negatively related with population density. In contrast, in the western region, the population tends to aggregate in the areas with abundant soil and water resources which usually lead to a higher intensity of natural erosion, and in turn, high-intensity agricultural practices in these areas may further strengthen local soil erosion. It is also found that population tends to move from the areas with bad environment and high sediment yield to the areas with more comfortable environment and less sediment yield. The natural factors have greater influence on sediment yield of western region than that of eastern region. Generally, the natural factors play a dominant role on sediment yield in the Upper Yangtze River.

band Structure calculations on orthorhombic bulk and nanocrystalline SrY2O4

The electronic structure of SrY2O4 is calculated by using a density functional method, and the exchange and correlation have been treated by using a the generalized gradient approximation (GGA) within the scheme due to Perdew, Burke, and Ernzerhof (PBE). SrY2O4 is predicted to be a direct-gap material because the top of the valence band and the bottom of the conduction band are along the same direction at G. The bond length and the bond covalency are also calculated by using a chemical bond method.

Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF3 from first-principles calculations

KCrF3 has been systematically investigated by using the full-potential linearized augmented plane wave plus local orbital method within the generalized gradient approximation and the local spin density approximation plus the on-site Coulomb repulsion approach. The total energies for ferromagnetic and three different antiferromagnetic configurations are calculated in the high-temperature tetragonal and low-temperature monoclinic phases, respectively.

Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations

First principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2k code, have been used to investigate the electronic and magnetic properties of YBaFe2O5, especially as regards the charge-orbital ordering. Although the total 3d charge disproportion is rather small, an orbital order parameter defined as the difference between t(2g) orbital occupations of Fe2+ and Fe3+ cations is large (0,73) and gives unambiguous evidence for charge and orbital ordering: Strong hybridization between O 2p and Fe e(g) states results in the nearly complete loss of the separation between the total charges at the Fe2+ and Fe3+ atoms.

Structures and elastic properties of OsN2 investigated via first-principles density functional calculations

The structure, elastic, and electronic properties of OsN2 at various space groups: cubic Fm-3m, Pa-3, and orthorhombic Pnnm were studied by first-principles calculations based on density functional theory. Our calculation indicates that the structure in orthorhombic Pnnm phase is energetically more stable compared with cubic systems. It is metallic, mechanically stable and contains diatomic N-N units with the bond distance 1.418 A. These characters are consistent with experimental facts that OsN2 is orthorhombic and metallic. The calculated bulk modulus 394 GPa is also the highest among the considered space groups, slightly larger than previous value 358 GPa. The calculated elastic anisotropic factors and directional bulk modulus showed that OsN2 possess high elastic anisotropy.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride

Crystal and molecular structure of (2.6-dipropylphenylamide) dimethyl (tetra-methyl cyclopentadienyl) silane titanium dichloride (I) was fully characterized by X-ray diffraction. The crystal is obtained from a mixture of ether/hexane as orthorhombic. with a = 12.658 (3) Angstrom. b = 16.62 (3) Angstrom. c = 11.760 (2) Angstrom. V = 2474.2 (9) Angstrom(3). Z = 4, space group Pnma. R = 0.0399; Componud I compose of the pi-bounded ring with its dimethylsilyl-dipropyl phenyl amido group and the two terminal chloride atoms coordinated to central metal to form a so-called constrained geometry catalyst (CGC) structure. The result of molecular mechanics (MM) calculations on compound I shows that bond lengths and bond angles from the MM calculation are comparable to the data obtained from the X-ray diffraction study. The relation of the structure of CGCs and their catalytic activity by MM calculations is also discussed.

Resonant two-photon cross-section calculations for transitions to 4f5d state in Pr3+: YAG using density matrix theory

The density matrix resonant two-photon absorption (TPA) theory is applied to a rare-earth ion-doped laser crystal. TPA cross sections for transitions from the ground state to the first 4f5d state in Pr3+:YAG are calculated. The results indicate the density matrix TPA theory is attractive in studying TPA in laser crystals. (C) 2000 Elsevier Science B.V. All rights reserved.

Calculations of cross sections of resonant two-photon transitions to the second excited 4f5d state in Pr3+: Y3Al5O12 using density matrix theory

The density matrix resonant two-photon absorption (TPA) theory applicable to laser crystals doped with rare earth ions is described. Using this theory, resonant TPA cross sections for transitions from the ground state to the second excited state of the 4f5d configuration in cm(4)s Pr3+:Y3Al5O12 are calculated. The peak value of TPA cross section calculated is 2.75 x 10(-50) cm(4)s which is very close to the previous experimental value 4 x 10(-50) cm(4) s. The good agreement of calculated data with measured values demonstrates that the density matrix resonant TPA theory can predict resonant TPA intensity much better than the standard second-order perturbation TPA theory.

The role of Li-O bonds in calculations of nonlinear optical coefficients of LiXO3-type complex crystals

The second-order nonlinear optical (NLO) tenser coefficients of LiXO3 (X = I; Nb or Ta) type complex crystals have been calculated using the chemical bond theory of complex crystals. Contributions of each type of bond to the total second-order NLO coefficient d(ij) and the linear susceptibility X are quantitatively determined. All tensor values thus calculated are in good agreement with experimental data. The Li-O bonds are found to be an important group in the contributions to the total NLO tenser coefficient, especially for those in LiNbO3 and LiTaO3. The importance of Li-O bonds depends on the environment of Li atom in these crystals.

Calculations of nonlinear optical responses of isomorphous crystals NaClO3 And NaBrO3 with natural optical activity

This work considers the isomorphous optically active crystals NaClO3 and NaBrO3. The connection between their second-order nonlinear optical (NLO) responses and chemical bond structures is established, starting from the experimental optical activities. The calculation reproduces the well-known experimental fact that crystals of NaClO3 and NaBrO3 with similar structures have different signs of optical rotation and of second harmonic generation (SHG). Unlike previous bond charge models, the method may include more than one type of bond in the calculation, and therefore may be used to study the optical activity and nonlinear optical properties of more general crystals. (C) 1998 Elsevier Science B.V. All rights reserved.

Application of the Sanchez-Lacombe lattice fluid theory to the system pvme/ps and model calculations

Cloud point curves reported in the literature for five representatives of the system poly(vinyl methyl ether)/polystyrene were evaluated theoretically by means of the Sanchez-Lacombe lattice fluid theory. The measured phase separation behavior can be described within experimental error using only one adjustable parameter (quantifying the interaction between the unlike mers). The Flory-Huggins interaction parameters calculated from this theoretical description depend in good approximation linearly on composition (volume fractions) and on the inverse temperature. An evaluation of these data yields a maximum heat effect which is almost one order of magnitude less (ca. -0.25 J/cm(3)) than obtained via Hess's cycle (dissolution of the components and of the blend) from calorimetric measurements. Model calculations on the basis of the present theory demonstrate that the critical points shift to a different extent upon a certain relative change in the molar mass of the blend components. The sensitivity of the calculated phase diagrams against changes in the scaling parameter decreases in the following order: interaction energies between unlike mers, differences in the scaling temperatures, pressures and densities.