Spin thermoelectricity in dualhydrogenated zigzag silicene nanoribbons with surface adsorptions

The buckled structure of silicene provides a feasible pathway to influence its electric and magnetic properties via surface adsorptions. Here, we investigate the magnetic and spin thermoelectric transport properties of dual-hydrogenated zigzag silicene nanoribbons (ZSiNRs) without/with the hydrogen adsorption. The band gaps for two spin channels in ZSiNRs under the hydrogen adsorption are shifted near the Fermi level, leading to the appearance of spin Seebeck effect. Using a temperature difference, one can derive the carriers with the different spin index to flow in the opposite direction. Moreover, a large rectification ratio close to 10⁵ at room temperature is achieved for the spin current, and the charge current exhibits a remarkable negative differential thermoelectric resistance (NDTR) behavior. The results presented here are fascinating potential applications in the fields of silicon-based spin caloritronic devices.     

X-ray diffuse scattering from incommensurable structures

X-Ray diffuse scattering from a series of examples where the reason for the existence of incommensurable features is fairly well understood, is described. They include in particular non stoichiometric compounds such as [DIPS Φ₄(l₃)0.76] and such as intercalated graphite RbC₂₄. and quasi one dimensional conductors. A particular emphasis is given on various 1 - D conductors and to the relation of the incommensurability to the characteristics of the electron conduction bands.     

Structure of trans-1,4-polybutadiene synthesized with a new catalyst system

Abstract

The structure, phase composition, and temperature behavior of two trans-1,4-polybutadienes (TPBs) were studied by means of x-ray scattering and differential scanning calorimetry (DSC) techniques. The two samples examined were (1) PB synthesized using an immobilized titanium-magnesium catalyst and (2) a random copolymer based on PB prepared with a homogeneous vanadium-containing catalyst used as a reference material. It was found that the nascent structure of the first PB involves three phases: crystalline, mesomorphic (low-temperature form), and amorphous. In the vicinity of 65°C, a first-order phase transition occurs. The system becomes biphasic and contains the high-temperature form of the mesophase, as well as the amorphous phase, component. Above 165°C, the polymer melts to form a single-phase isotropic melt with a structure typical of liquids. The lateral dimension of crystallites reversibly changes at the crystal-mesophase transition. It is suggested that during annealing of the mesophase formed by cooling of the isotropic melt, the chains acquire an extended conformation. Loss of regularity of the structure of macromolecules of TPB causes a reduction of phase transition temperatures, an increase of the imperfection of the crystalline phase, and a contraction of the temperature range of existence of the mesophase.     

Experimental gravity induced coexistence curve of methyl fluoride near the critical point

Abstract

The top part of the coexistence curve of methyl fluoride in the critical region has been determined first by direct observation of the disappearance of the meniscus of the fluid situated in a high-pressure light scattering cell and subsequently from the measured maximum depolarization ratio of an appreciable number of isochores close to the critical point. The experimental data obtained from direct observations yield a coexistence curve which nearly coincides with that found recently from pVT measurements. However, the data obtained from light scattering experiments describe a gravity induced coexistence curve which lies above the previous one and which shows a minimum at the critical point. The complete experimental data have been used to evaluate the critical parameters p_c, ρ_c and T_c and the critical exponent β.     

Anilinolysis of O‐butyl phenyl phosphonochloridothioate in acetonitrile: Synthesis,characterization, kinetic study,and reaction mechanism

This paper describes a simple optimized method for the synthesis of O‐butyl phenyl phosphonochloridothioate ( 4 ) under mild conditions. The target compounds were characterized by ¹H‐nuclear magnetic resonance (NMR), ¹³C‐NMR, and ³¹P‐NMR spectroscopy, as well as mass spectroscopy. The apparent structure of 4 was confirmed by optimization using the B3LYP/6‐311 + G(d,p) level in the Gaussian 09 program in acetonitrile. The nucleophilic substitution reactions of 4 with X‐anilines (XC₆H₄NH₂) and deuterated X‐anilines (XC₆H₄ND₂) were investigated kinetically in acetonitrile at 55.0°C. The free energy relationship with X in the anilines looked biphasic concave upwards with a break region between X = H and X = 3‐MeO, giving large negative ρ_X and small positive β_X values. The deuterium kinetic isotope effects were secondary inverse (k_H/k_D < 1: 0.789‐0.995) and the magnitudes, (k_H/k_D), increased when the nucleophiles were changed from weakly basic to strongly basic anilines. A concerted S_N2 mechanism is proposed on the basis of the selectivity parameters and the variation trend of the deuterium kinetic isotope effects with X.     

结构材料辐照损伤的分子动力学程序GPU并行化及优化

基于NIVIDIA公司的CUDA架构对结构材料辐照损伤的分子动力学程序在单个GPU上进行并行化,并对影响程序运行效率的相关因素进行分析和测试.经过一系列优化,当粒子数为两百万时,对比单CPU的执行时间,优化后的GPU程序其双精度加速比可达112倍,单精度加速比达到了三百倍,为后续扩展多GPU结构材料辐照损伤的分子动力学程序奠定基础.     

Calcium isotope fractionation in liquid chromatography with crown ether resin in methanol medium

Breakthrough mode liquid chromatography was employed to investigate calcium (Ca) isotope fractionation in methanol medium. Highly porous silica beads, the inner pores of which were embedded with a benzo-18-crown-6 ether resin, were used as column packing material. Enrichment of heavier isotopes of Ca was observed in the frontal part of the respective Ca chromatograms. The values of the isotope fractionation coefficient (?) were in the order of 10^?3 at 25 °C. Use of methanol as solvent has little advantage over the aqueous system as far as the values of ? are concerned. However, a substantial improvement was observed concerning the adsorption capacity of the crown ether resin for Ca ions. Molecular orbital calculations supported the present isotopic results in a qualitative fashion.     

Effects of Microstructural Defects on Ion-Irradiated Type-316 Stainless Steel

Microstructure defects play a very important role in the swelling of irradiated stainless steel. This work is a parametric study of the effects of microstructural defects on the swelling of ion-irradiated steel. For simplicity, vacancy loop effects were neglected. Cold working was found to play a complicated role in the swelling behavior. On one hand, it increase the bias to interstitial absorption due to the increase in dislocation density. On the other hand, it decreases the total flux of point defects to voids by the decrease of the point defect concentrations. Grain size has also a strong effect on swelling. It was found that large gain sizes produces higher swelling and vise versa, i.e. the larger the surface of grain boundaries the less the irradiation-produced swelling. Similar effects were found for precipitates.     

Radiophotolumenescence of Irradiated Polymethylmethacrylate Doped with Some Charge Transfer Complexes

Radiophotolumenescence (RPL) of irradiated and non irradiated thin films of polymethylmethacrylate (PMMA) doped with anthracene (Anth) as a donor, and tetracyanoquinodimethane (TCNQ) as an acceptor, has been investigated. The RPL – glow spectrum was recorded to study the characterizing emission bands from the point of view of glow peak position and intensity and hence the prospective relative sensitivities. RFL – signal fading after one month storage in dark at room temperature post gamma irradiation was also studied. PMMA doped with 6:4 donor to acceptor ratio has been proved to be the most sensitive one with less fading regarding gamma detection. On the other hand 2 Anth: 8 TCNQ was found to be the proper dopant concentration ratio for thermal neutron detection.     

Theoretical and experimental investigation of thermal effects in a high power Yb-doped double-clad fiber laser

In this paper, based on the thermal conduction equations and the steady-state rate equations, a theoretical and numerical analysis of thermal effects is investigated for a single end pumped Yb-doped double-clad fiber laser (YDDC). The distributions of signal power and temperature for different pump powers and fiber parameters are compared. According to the results, the parameters of the optical-cavity have been optimized and an effective method has been adopted to reduce the thermal effects in an experimental investigation. As a result, an output power of 621 W has been obtained with a slope efficiency of 78%.