Structure and detonation performance of a novel HMX/LLM‐105 cocrystal explosive

Intermolecular interactions and properties of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐ tetrazocine (HMX) / 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide (LLM‐105) cocrystal were studied by using the dispersion‐corrected density functionals (ωB97XD, B97D) and meta‐hybrid functional (M062x) methods. Binding energies, heats of formation, thermodynamic properties, atoms in molecules, and natural bond orbital analysis were performed to investigate HMX/LLM‐105 complexes. Results show that the main intermolecular interactions between HMX and LLM‐105 are CH…O, NH…O, N…O, and O…O interactions. In addition, Monte Carlo simulation was employed to predict the crystal structure of HMX/LLM‐105 cocrystal. The HMX/LLM‐105 cocrystal is most likely to crystallize in C2/c space group, and its corresponding cell parameters are Z = 8, a = 41.63 Å, b = 6.77 Å, c = 45.63 Å, ß = 164.55°, and ρ = 1.99 g/cm³. Detonation velocity and pressure of HMX/LLM‐105 cocrystal are 8.95 km/s, 37.69GPa, a little lower than those of HMX (9.10 km/s, 37.76GPa). However, according to the net charges of nitro group, HMX/LLM‐105 cocrystal exhibits less sensitive than HMX. Finally, bond dissociation energy calculation shows that HMX/LLM‐105 complexes are thermally stable. Considering thermal stability, sensitivity, and detonation performance, HMX/LLM‐105 cocrystal meets the requirements of insensitive high energy density materials. Copyright © 2013 John Wiley & Sons, Ltd.     

Ultrafast transverse thermoelectric response in c‐axis inclined epitaxial La0.5Sr0.5CoO3 thin films

Ultrafast transverse thermoelectric voltage response has been observed in c‐axis inclined epitaxial La_0.5Sr_0.5CoO₃thin films. Voltage signals with the rise time of 7 ns have been detected under the irradiation of pulse laser with duration of 28 ns. A concept, named response rate ratio, has been proposed to evaluate the intrinsic response rate, and this ratio in La_0.5Sr_0.5CoO₃is smaller than that in other reported materials. The low resistivity is thought to be responsible for the ultrafast response, as low resistivity induces small optical penetration depth, and response time has a monotonous increasing relationship with this depth.

     

Air stability of PTCDI‐C13‐based n‐OFETs on polymer interfacial layers

This Letter reports the novel use of poly(9‐vinylcarbazole) (PVK) as a dielectric interfacial layer for n‐type organic field‐effect transistors (n‐OFETs). With PVK, both the air stability and electron mobility of N,N′‐ditridecylperylene‐3,4,9,10‐tetracarboxylic diimide (PTCDI‐C13)‐based OFETs were improved. Among the PVKs with different weight‐average molecular weight (M_w), PVK with high M_w showed good performance. The high glass transition temperature of PVK enabled thermal post annealing of the active layer, which resulted in a high electron mobility of 0.61 cm²/Vs. This mobility was maintained at 90% and 59% after 4 days and 105 days in air, respectively. The PVK interfacial layer reduced the trapped charges in the PTCDI‐C13‐based n‐OFET for air‐exposure and caused a decrease in the threshold voltage shift.

     

强流ECR离子源引出系统研究

为了提高强流ECR 离子源的引出束流品质,分别设计了1# 和2# 引出系统,利用束流引出模拟软件PBGUNS 对1# 和2# 引出系统进行了质子束流引出与传输的模拟计算,结合实际测得的发射度数据分析引出系统,发现2# 引出系统比1# 引出系统引出束流品质高。对ECR 离子源引出系统的电势等位线分布等参数引起的球差进行了简单数学推导及MATLAB 绘图,并结合1# 和2# 引出系统束流相图模拟结果证明了球差会使引出束流品质有效发射度增长,通过适当加大电极孔径可改善束流聚焦情况,得到了束流光学聚焦较好的束流引出系统设计。To improve the quality of extracted ion beam from a high current ECR ion source, 1# and 2# extraction systems were designed and tested. The PBGUNS code was used to simulate the 1# and 2# extraction systems of proton ion beam. The emittance measurement results with the two different extraction systems were compared and analyzed with the simulation, the conclusion that more high quality beam extracted from 2# system than 1# system was got. The formula derivation of ECR ion source extraction system spherical aberration and MATLAB drawing was done by the analyzing on the distribution of extraction field equipotentials, effective emittance increasing caused by spherical berration was proved by 1# and 2# extraction systems beam phase space simulation result, beam focusing would be improved if electrode hole size increasing appropriately and a general concept on good optics focusing of ion beam extraction system was proposed finally.     

Optimal Due-Date Determination and Sequencing of <Emphasis Type="Italic">n</Emphasis> Jobs on a Single Machine

Given a set of n jobs with deterministic processing times and the same ready times, the problem is to find the optimal processing-time multiple k* for the T.W.K. due-date assignment method, and the optimal sequence σ* to minimize the total amount of missed due-dates. It is found that k* is a constant for a given job set and σ* should be in S.P.T. sequence. After the theoretical treatment, a numerical example is given for discussion. The optimal results can readily be extended to situations in which the processing times are random variables with known means and having the same coefficient of variation. From a practical point of view, the main merit of this paper is that it demonstrates how, under certain production environments in which completion times of the jobs can be anticipated, to determine the optimal due-dates and obtain the optimal sequence.     

Stochastic resonance in multi-scale bistable array

This Letter explores a new mechanism of stochastic resonance (SR) that is induced by the multi-scale noise decomposed from the input signal, which is promising in signal detection and processing under heavy background noise. The input signal is firstly decomposed to multi-scale signals by orthogonal wavelet transform. Then, the approximate signal, which contains the driving signal, is processed by an uncoupled parallel bistable array with the detailed signal of each scale as the internal noise. At last, a SR mechanism combining the effects of colored noise and array SR is proposed. The simulation results show that a high quality output signal can be obtained by the new mechanism. The proposed model is more adaptive to input signal with high noise intensity than single bistable SR system, which can be seen from the signal-to-noise ratio curves and average noise intensity curves.     

Formation of hydrophobic coating on PMMA surface using unipolar nanosecond-pulse DBD in atmospheric air

Dielectric barrier discharge (DBD) can modify the material surface and result in complicated physical and chemical reactions to improve the surface hydrophilicity, which is proved to be an effective method for surface modification. Compared with the traditional ac-excitation DBD, the DBD using unipolar pulses can avoid local overheat of microdischarges and can improve discharge efficiency under some conditions. In this paper, DBD excited by repetitive unipolar nanosecond generator was used to improve the hydrophobicity of Plexiglass (PMMA) surface by means of the interaction between air plasma and silicone oil. The output voltage had a rise time of 40 ns and a full width at half maximum of about 70 ns. The surface hydrophobicity of the PMMA, before and after the surface modification, was evaluated via the contact angle measurement under different experimental conditions. The values of the contact angle shown in this paper were the average of eight measured values, and the standard deviations were also calculated. The surface energy including polar and dispersion components was calculated using the measured average contact angles of distilled water and polyethyleneglycol. The results showed that, as the increase of the discharge voltage, the contact angle increased but the surface energy decreased. With the increase of treatment time, the water contact angle of the modified surface increased at the beginning, and it would reach to a maximum at 7.5 min treatment, and then decreased. The effect of pulse frequency on the modification results was different at various treatment times. In addition, the possible physical and chemical reaction among the DBD plasma, silicone oil and the PMMA surface was discussed.     

Combustion characteristics in a small-scale reactor with catalyst segmentation and cavities

Hydrogen–air combustion characteristics of a small-scale reactor with different catalyst layouts and configurations are experimentally and numerically investigated. Four different platinum catalyst layouts are used to investigate the effect of catalyst segmentation on combustion performance. It is found that combustion phenomena are strongly related to the variations of inflow velocity, equivalence ratio, and length of catalyst segment. The existence of hetero- and homogeneous reactions in the combustor relies on sufficient catalytically induced exothermicity as well as sufficient hydrogen in the remaining mixture. Besides, the multi-segment catalyst with cavities appreciably extends the stable operating range of catalytic combustion in a small-scale combustor for a wide range of inflow velocities. Nevertheless, gas-phase reaction can be sustained and anchored by the existence of cavity in a small-scale system. The reactor with proposed mechanisms can be applied to various small-scale power, heat generation, and propulsion systems.     

Room-temperature flexible thin film transistor with high mobility

We report a room-temperature and high-mobility InGaZnO thin-film transistor on flexible substrate. To gain both high gate capacitance and low leakage current, we adopt stacked dielectric of Y₂O₃/TiO₂/Y₂O₃. This flexible IGZO TFT shows a low threshold voltage of 0.45 V, a small sub-threshold swing of 0.16 V/decade and very high field-effect mobility of 40 cm²/V. Such good performance is mainly contributed by improved gate stack structure and thickness modulation of IGZO channel that reduce the interface trap density without apparent mobility degradation.     

pH‐sensing nanostar probe using surface‐enhanced Raman scattering (SERS): theoretical and experimental studies

Local pH environment has been considered to be a potential biomarker for tumor diagnosis because solid tumors contain highly acidic environments. A pH‐sensing nanoprobe based on surface‐enhanced Raman scattering (SERS) using nanostars under near‐infrared excitation has been developed for potential biomedical applications. To theoretically investigate the effect of protonation state on SERS spectra of p‐mercaptobenzoic acid (pMBA), we used the density functional theory (DFT) with the B3LYP functional to calculate Raman vibrational spectra of pMBA‐Au/Ag complex in both protonated and deprotonated states. Vibrational spectral bands were assigned with DFT calculation and used to investigate SERS spectral changes observed from experiment when varying pH value between five and nine. The SERS peak position of pMBA at ~1580 cm⁻¹ was identified to be a novel pH‐sensing index, which has small but noticeable downshift with pH increase. This phenomenon is confirmed and well‐explained with theoretical simulation. The study demonstrates that SERS is a sensitive tool to monitor minor structural changes due to local pH environment, and DFT calculations can be used to investigate Raman spectra changes associated with minor differences in molecular structure. Copyright © 2013 John Wiley & Sons, Ltd.