8-(3-methylphenoxy)-16H-dinaphtho[2,1-d;1',2'-g][1,3,2]dioxaphosphocine 8-oxide

In the title compound, C28H21O4P, the eight-membered heterocyclic dioxaphosphocine ring has a distorted boat conformation, with the phosphoryl O atom axial and the phenoxy group equatorial. The P=O distance is 1.451 (1) Angstrom and the average length of the three P-O bonds is 1.573 (1) Angstrom. The phenyl ring is nearly perpendicular to both naphthalene planes, making dihedral angles of 91.30 (3) and 97.65 (5)degrees with them. The angle between the two naphthalene planes is 67.73 (3)degrees. The crystal structure is stabilized by van der Waals interactions.

On the anharmonic vibrations in crystalline silicon

Using a total of 1052 Bragg reflections of silicon, an X-ray investigation has been carried out to deduce the anharmonic thermal parameter beta, apart from the estimation of the harmonic contribution of the thermal vibration at room temperature. Reflections of type h + k + l = 4n, and 4n +/- 1 were used to estimate these parameters using MoKalpha radiation and a Nonius CAD-4 X-ray diffractometer. We obtain B(Si) = 0.451 (0.008) angstrom2 and beta(Si) = 0.279(2.630) eV angstrom-3 with R = 3.12%. The present B and beta values are in very good agreement with the earlier studies.

First-principles electronic structure of the delafossites ABO(2) (A=Cu, Ag, Au; B=Al, Ga, Sc, In, Y): evolution of d(10)-d(10) interactions

While bonding between d(10) atoms and ions in molecular systems has been well studied, less attention has been paid to interactions between such seemingly closed shell species in extended inorganic solids. In this contribution, we present visualizations of the electronic structures of the delafossites ABO(2) (A = Cu, Ag, Au) with particular emphasis on the nature of d(10)-d(10) interactions in the close packed plane of the coinage metal ion. We find that on going from Cu to Ag to Au, the extent of bonding between A and A increases. However, the structures (in terms of distances) of these compounds are largely determined by the strongly ionic 13,11 0 interaction and for the larger B ions Sc, In and Y, the A atoms are sufficiently well-separated that A-A bonding is almost negligible. We also analyze some interesting differences between Ag and Au, including the larger A-O covalency of the Au. The trends in electronic structure suggest that the Ag and Au compounds are not good candidate transparent conducting oxides. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

Transformations of two-dimensional layered zinc phosphates to three-dimensional and one-dimensional structures

Transformations of the layered zinc phosphates of the compositions [C6N4H22](0.5) [Zn-2 (HPO4)(3)], I, [C3N2H12][Zn-2 (HPO4)(3)], II and [C3N2OH12][Zn-2 (HPO4)(3)], III, containing triethylenetetramine, 1,3-diaminopropane, and 1,3-diamino-2-hydroxypropane, respectively, have been investigated under different conditions. On heating in water, I transforms to a one-dimensional (1-D) ladder and a three-dimensional (3-D) structure, while II gives rise to only a two-dimensional (2-D) layered structure. In the transformation reaction of I with zinc acetate, the same ladder and 3-D structures are obtained along with a tubular layer. Under similar conditions II gives a layered structure formed by the joining of two ladder motifs. III, on the other hand, is essentially unreactive when heated with water and zinc acetate, probably because the presence of the hydroxy group in the amine which hydrogen bonds to the framework. In the presence of piperazine, I, II and III give rise to a four-membered, corner-shared linear chain which is likely to be formed via the ladder structure. In addition, 2-D and 3-D structures derived from the 1-D linear chain or ladder structures are also formed. The primary result from the study is that the layers produce 1-D ladders, which then undergo other transformations. It is noteworthy that in the various transformations carried out, most of the products are single-crystalline.

Null Dereference Verification via Over-approximated Weakest Pre-conditions Analysis

Null dereferences are a bane of programming in languages such as Java. In this paper we propose a sound, demand-driven, inter-procedurally context-sensitive dataflow analysis technique to verify a given dereference as safe or potentially unsafe. Our analysis uses an abstract lattice of formulas to find a pre-condition at the entry of the program such that a null-dereference can occur only if the initial state of the program satisfies this pre-condition. We use a simplified domain of formulas, abstracting out integer arithmetic, as well as unbounded access paths due to recursive data structures. For the sake of precision we model aliasing relationships explicitly in our abstract lattice, enable strong updates, and use a limited notion of path sensitivity. For the sake of scalability we prune formulas continually as they get propagated, reducing to true conjuncts that are less likely to be useful in validating or invalidating the formula. We have implemented our approach, and present an evaluation of it on a set of ten real Java programs. Our results show that the set of design features we have incorporated enable the analysis to (a) explore long, inter-procedural paths to verify each dereference, with (b) reasonable accuracy, and (c) very quick response time per dereference, making it suitable for use in desktop development environments.

Influence of stack geometry and resonator length on the performance of thermoacoustic engine

Thermoacoustic engines convert heat energy into high amplitude sound waves, which is used to drive thermoacoustic refrigerator or pulse tube cryocoolers by replacing the mechanical pistons such as compressors. The increasing interest in thermoacoustic technology is of its potentiality of no exotic materials, low cost and high reliability compared to vapor compression refrigeration systems. The experimental setup has been built based on the linear thermoacoustic model and some simple design parameters. The engines produce acoustic energy at the temperature difference of 325-450 K imposed along the stack of the system. This work illustrates the influence of stack parameters such as plate thickness (PT) and plate spacing (PS) with resonator length on the performance of thermoacoustic engine, which are measured in terms of onset temperature difference, resonance frequency and pressure amplitude using air as a working fluid. The results obtained from the experiments are in good agreement with the theoretical results from DeltaEc. (C) 2012 Elsevier Ltd. All rights reserved.

Influence of steric effect on the structural aspects of N,N `,N `'-triarylguanidine derived six-membered C,N] palladacycles

Guanidine derived six-membered C,N] palladacycles of the types (C,N)Pd(mu-OC(O)R)](2) (1a-d), (C,N)Pd(mu-Br)](2) (2a,b), cis-(C,N)PdBr(L)] (3a-d, 4, and 5), and ring contracted guanidine derived five-membered C,N] palladacycle, (C,N)PdBr(C NXy)] (6) were prepared in high yield following the established methods with a view aimed at understanding the influence of the substituents on the aryl rings of the guanidine upon the solid state structure and solution behaviour of palladacycles. Palladacycles were characterised by microanalytical, IR, NMR and mass spectral data. The molecular structures of 1a, 1c, 2a, 2b, 3a, 3c, 3d, and 4-6 were determined by single crystal X-ray diffraction data. Palladacycles 1a and 1c were shown to exist as a dimer in transoid in-in conformation in the solid state but as a mixture of a dimer in major proportion and a monomer (kappa(2)-O,O'-OAc) in solution as deduced from H-1 NMR data. Palladacycles 2a and 2b were shown to exist as a dimer in transoid conformation in the solid state but the former was shown to exist as a mixture of a dimer and presumably a trimer in solution as revealed by a variable temperature H-1 NMR data in conjunction with ESI-MS data. The cis configuration around the palladium atom in 3a, 3c, and 3d was ascribed to steric influence of the aryl moiety of =NAr unit and that in 4-6 was ascribed to antisymbiosis. The solution behaviour of 3d was studied by a variable concentration (VC) H-1 NMR data.

Design and Evaluation of a Robust Optical Beam-Interruption-Based Vehicle Classifier System

This paper presents the design and development of a novel optical vehicle classifier system, which is based on interruption of laser beams, that is suitable for use in places with poor transportation infrastructure. The system can estimate the speed, axle count, wheelbase, tire diameter, and the lane of motion of a vehicle. The design of the system eliminates the need for careful optical alignment, whereas the proposed estimation strategies render the estimates insensitive to angular mounting errors and to unevenness of the road. Strategies to estimate vehicular parameters are described along with the optimization of the geometry of the system to minimize estimation errors due to quantization. The system is subsequently fabricated, and the proposed features of the system are experimentally demonstrated. The relative errors in the estimation of velocity and tire diameter are shown to be within 0.5% and to change by less than 17% for angular mounting errors up to 30 degrees. In the field, the classifier demonstrates accuracy better than 97.5% and 94%, respectively, in the estimation of the wheelbase and lane of motion and can classify vehicles with an average accuracy of over 89.5%.

Glacial mass balance changes in the Karakoram and Himalaya based on CMIP5 multi-model climate projections

The impact of future climate change on the glaciers in the Karakoram and Himalaya (KH) is investigated using CMIP5 multi-model temperature and precipitation projections, and a relationship between glacial accumulation-area ratio and mass balance developed for the region based on the last 30 to 40 years of observational data. We estimate that the current glacial mass balance (year 2000) for the entire KH region is -6.6 +/- 1 Gta(-1), which decreases about sixfold to -35 +/- 2 Gta(-1) by the 2080s under the high emission scenario of RCP8.5. However, under the low emission scenario of RCP2.6 the glacial mass loss only doubles to -12 +/- 2 Gta(-1) by the 2080s. We also find that 10.6 and 27 % of the glaciers could face `eventual disappearance' by the end of the century under RCP2.6 and RCP8.5 respectively, underscoring the threat to water resources under high emission scenarios.

地表条件对坡面产流的影响

本文将复杂地表条件对坡面流运动的影响概化为阻力的变化,运用运动波理论和修正的Green-Ampt入渗模型,建立了能够反映地表条件影响的坡面降雨入渗产流模型,数值结果与实验符合较好,运用该模型分析了植被、地形、坡长、坡度等地表条件对坡面产流过程的影响.

The production of separate streams of pure hydrogen and carbon dioxide from coal via an iron-oxide redox cycle

A chemical looping process using the redox reactions of iron oxide has been used to produce separate streams of pure H2 and CO2 from a solid fuel. An iron oxide carrier prepared using a mechanical mixing technique and comprised of 100wt.% Fe2O3 was used. It was demonstrated that hydrogen can be produced from three representative coals - a Russian bituminous, a German lignite and a UK sub-bituminous coal. Depending on the fuel, pure H2 with [CO] ≲50vol.ppm can be obtained from the proposed process. The cyclic stability of the iron oxide carrier was not adversely affected by contaminants found in syngas which are gaseous above 273K. Stable quantities of H2 were produced over five cycles for all three coals investigated. Independent of the fuel, SO2 was not formed during the oxidation with steam, i.e. the produced H2 was not contaminated with SO2. Since oxidation with air removes contaminants and generates useful heat and pure N2 for purging, it should be included in the operating cycle. Overall, it was demonstrated that the proposed process may be an attractive approach to upgrade crude syngas produced by the gasification of low-rank coals to pure H2, representing a substantial increase in calorific value, whilst simultaneous capturing CO2, a greenhouse gas. © 2010 Elsevier B.V.

Laminar/Turbulent Plasma Jets Generated At Reduced Pressure

Laminar do plasma jets are attractive for precisely controlled plasma-material processing. The design of a novel non-transferred plasma torch enabled the switching between turbulent and laminar plasma flows by simply changing the plasma generation parameters. Images of the plasma flows generated at different conditions are presented.

A Modified Free Volume Model For Characterizing Of Rate Effect In Bulk Metallic Glasses

We investigate the plastic deformation and constitutive behaviour of bulk metallic glasses (BMGs). A dimensionless Deborah number De(ID) = t(r)/t(i) is proposed to characterize the rate effect in BMGs, where t(r) is the structural relaxing characteristic time of BMGs under shear load, t(i) is the macroscopic imposed characteristic time of applied stress or the characteristic time of macroscopic deformation. The results demonstrate that the modified free volume model can characterize the strain rate effect in BMGs effectively.