Electronic structure of microporous titanosilicate ETS-10

The electronic structure of a microporous titanosilicate framework, ETS-10 is calculated by means of a first-principles self-consistent method. It is shown that without the inclusion of the alkali atoms whose positions in the framework are unknown, ETS-10 is an electron deficient system with 32 electrons per unit cell missing at the top of an otherwise semiconductor-like band structure. The calculated density of slates are resolved into partial components. It is shown that the states of the missing electrons primarily originate from the Ti-O bond. The local density of states of the Ti-3d orbitals in the ETS-10 framework is quite different from the perovskite BaTiO3. The possibilities of ETS-10 crystal being ferroelectric or having other interesting properties are discussed.

Structure and properties of microporous titanosilicate determined by first-principles calculations

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain.

Proof of InAs/GaAs self-organized quantum dot lasing and the experimental determination of local Strain effect on the band structures

Confirmation of quantum dot lasing have been given by photoluminescence and electro-luminescence spectra. Energy levels of QD laser are distinctively resolved due to band filling effect, and the lasing energy of quantum dot laser is much lower than quantum well laser. The energy barrier at InAs/GaAs interface due to the built-in strain in self-organized system has been determined experimentally by deep level transient spectroscopy (DLTS). Such barrier has been predicted by previous theories and can be explained by the apexes appeared in the interface between InAs and GaAs caused by strain.

Reduction-Based Model Updating of a Scaled Offshore Platform Structure

This paper attempts to develop a reduction-based model updating technique for jacket offshore platform structure. A reduced model is used instead of the direct finite-element model of the real structure in order to circumvent such difficulties as huge degrees of freedom and incomplete experimental data that are usually civil engineers' trouble during the model updating. The whole process consists of three steps: reduction of FE model, the first model updating to minimize the reduction error, and the second model updating to minimize the modeling error of the reduced model and the real structure. According to the performance of jacket platforms, a local-rigidity assumption is employed to obtain the reduced model. The technique is applied in a downscale model of a four-legged offshore platform where its effectiveness is well proven. Furthermore, a comparison between the real structure and its numerical models in the following model validation shows that the updated models have good approximation to the real structure. Besides, some difficulties in the field of model updating are also discussed.

Structure analysis of the SECRAL superconducting magnet system

An advanced superconducting ECR ion source named SECRAL has been constructed at Institute of Modern Physics of Chinese Academy of Sciences, whose superconducting magnet assembly consists of three axial solenoid coils and six sextupole coils with a cold iron structure as field booster and clamp. In order to investigate the structure of sextupole coils and to increase the structural reliabilities of the magnet system, global and local structural analysis have been performed in various operation scenarios. Winding pack and support structure design of magnet system, mechanical calculation and stress analysis are given in this paper. From the analysis results, it has been found that the magnet system is safe in the referential operation scenarios and the configuration of the magnet complies with design requirements of the SECRAL.

Industrial development and land use/cover change and their effects on local environment: a case study of Changshu in eastern coastal China

The interactions among industrial development, land use/cover change (LUCC), and environmental effects in Changshu in the eastern coastal China were analyzed using high-resolution Landsat TM data in 1990, 1995, 2000, and 2006, socio-economic data and water environmental quality monitoring data from research institutes and governmental departments. Three phases of industrial development in Changshu were examined (i.e., the three periods of 1990 to 1995, 1995 to 2000, and 2000 to 2006). Besides industrial development and rapid urbanization, land use/cover in Changshu had changed drastically from 1990 to 2006. This change was characterized by major replacements of farmland by urban and rural settlements, artificial ponds, forested and constructed land. Industrialization, urbanization, agricultural structure adjustment, and rural housing construction were the major socio-economic driving forces of LUCC in Changshu. In addition, the annual value of ecosystem services in Changshu decreased slightly during 1990-2000, but increased significantly during 2000-2006. Nevertheless, the local environmental quality in Changshu, especially in rural areas, has not yet been improved significantly. Thus, this paper suggests an increased attention to fully realize the role of land supply in adjustment of environment-friendly industrial structure and urban-rural spatial restructuring, and translating the land management and environmental protection policies into an optimized industrial distribution and land-use pattern.

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.

Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure

The elastic and electronic properties of hypothetical CoN3 and RhN3 with cubic skutterudite structure were studied by first principles calculations based on density functional theory. By choosing different initial geometries, two local minima or modifications were located on the potential energy surface, termed as modifications I and II. Both compounds are mechanically stable. For each compound, modification I is lower in energy than II. Thermodynamically stable phases can be achieved by applying pressures. Modification II is lower in energy than I at above 50 GPa for both compounds.

Local similarity in organic crystals and the non-uniqueness of X-ray powder patterns

Two new concepts for molecular solids, 'local similarity' and 'boundary-preserving isometry', are defined mathematically and a theorem which relates these concepts is formulated. 'Locally similar' solids possess an identical short-range structure and a 'boundary-preserving isometry' is a new mathematical operation on a finite region of a solid that transforms mathematically a given solid to a locally similar one. It is shown further that the existence of such a 'boundary-preserving isometry' in a given solid has infinitely many 'locally similar' solids as a consequence. Chemical implications, referring to the similarity of X-ray powder patterns and patent registration, are discussed as well. These theoretical concepts, which are first introduced in a schematic manner, are proved to exist in nature by the elucidation of the crystal structure of some diketopyrrolopyrrole (DPP) derivatives with surprisingly similar powder patterns. Although the available powder patterns were not indexable, the underlying crystals could be elucidated by using the new technique of ab initio prediction of possible polymorphs and a subsequent Rietveld refinement. Further ab initio packing calculations on other molecules reveal that 'local crystal similarity' is not restricted to DPP derivatives and should also be exhibited by other molecules such as quinacridones. The 'boundary-preserving isometry' is presented as a predictive tool for crystal engineering purposes and attempts to detect it in crystals of the Cambridge Structural Database (CSD) are reported.

NMR investigation of phenolphthalein polyether ether ketone .1. The chain structure and assignments of H-1, C-13 NMR lines of PEK-C

Amorphous samples of polyether ketone with cardo(PEK-C) have been studied in the solution state by C-13, H-1 high-resolution NMR, The H-1 and C-13 1D NMR spectra were assigned using two dimensional chemical shift correlated spectroscopy, 2D homonuclear correlated(COSY) and heteronuclear correlated (HETCOR) spectroscopy present important information. In this work, the structural units of PEK-C was determined by NMR. For some peaks, these assignments are confirmed by two dimensional long-range heteronuclear correlation experiments, A little modification is made on the original C-13 peak assignments for the main chain, The symmetry and the isotacticity of the chain structure for PEK-C are obvious on NMR data.

Local chain motions in a dilute solution of phenolphthalein poly(ether sulfone)

C-13 and H-1 relaxation times were measured as a function of temperature in two magnetic fields for dilute solutions of phenolphthalein poly(ether sulfone) (PES-C) in deuterated chloroform. The spin-lattice relaxation times were interpreted in terms of segmental motion characterized by the sharp cutoff model of Jones and Stockmayer (J. S. model). The phenyl group rotation is treated as a stochastic diffusion by the J. S. model. The restricted butterfly motion of the phenyl group attached to the cardo ring in PES-C is mentioned but is not discussed in detail in this work. Correlation times for the segmental motion are in the picosecond range which indicates the high flexibility of PES-C chains. The correlation time for the phenyl group internal rotation is similar to that of the segmental motion. The temperature dependence of these motions is weak. The apparent activation energy of the motions considered is less than 10 kJ/mol. The simulating results for PES are also reasonable considering the differences in structure compared with PES-C. The correlation times and the apparent activation energy obtained using the J. S. model for the main chain motion of PES-C are the same as those obtained using the damped orientational diffusion model and the conformational jump model.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Vertical structure and evolution of the Luzon Warm Eddy

Eddies are frequently observed in the northeastern South China Sea (SCS). However, there have been few studies on vertical structure and temporal-spatial evolution of these eddies. We analyzed the seasonal Luzon Warm Eddy (LWE) based on Argo float data and the merged data products of satellite altimeters of Topex/Poseidon, Jason-1 and European Research Satellites. The analysis shows that the LWE extends vertically to more than 500 m water depth, with a higher temperature anomaly of 5A degrees C and lower salinity anomaly of 0.5 near the thermocline. The current speeds of the LWE are stronger in its uppermost 200 m, with a maximum speed of 0.6 m/s. Sometimes the LWE incorporates mixed waters from the Kuroshio Current and the SCS, and thus has higher thermohaline characteristics than local marine waters. Time series of eddy kinematic parameters show that the radii and shape of the LWE vary during propagation, and its eddy kinetic energy follows a normal distribution. In addition, we used the empirical orthogonal function (EOF) here to analyze seasonal characteristics of the LWE. The results suggest that the LWE generally forms in July, intensifies in August and September, separates from the coast of Luzon in October and propagates westward, and weakens in December and disappears in February. The LWE's westward migration is approximately along 19A degrees N latitude from northwest of Luzon to southeast of Hainan, with a mean speed of 6.6 cm/s.