Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

基于“天空地”一体化技术的安全监测系统建设与应用

西藏江达县白格村金沙江右岸于2018年10月11日和2018年11月3日先后发生2次大规模滑坡—堰塞湖堵江事件,溃堰洪水对下游拉哇库区不良地质体的稳定性造成不同程度的影响。为保障下游水电站建设安全,对拉哇库区主要不良地质体建立了基于星载InSAR技术、无人机技术和地面传感器实时监测的“天空地”一体化监测预警体系,以多维空间采集技术获取变形信息,通过智能监控平台对信息及时进行处理、分析和可视化呈现,利用平台、短信等方式向相关人员进行分级告警,取得了较好的应用效果。     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

User activities and the heterogeneity of urban space:The case of Dahiyat Al Hussein park

Urban researchers have maintained a constant interest in the complexity and continuity of urban space usage. Some have applied actor–network theory (ANT) to investigate the heterogeneity of spaces and present them through the networks of their users’ activities. However, these accounts are predominantly limited in examining the extent to which these spaces may be heterogeneous when exploring such networks. This paper draws on recent ANT scholarship, which employs an ethnographic research conducted in a main park in a housing project at Dahiyat Al Hussein in Amman, Jordan. The findings describe the complex and unpredictable negotiations that occur within spaces by documenting the varieties and interrelations among user activity networks within this common and shared urban space. This research reveals the extent to which spaces, parks in this case, may be heterogeneous by unpacking their usage. The conclusions and insights assert the necessity of paying attention to design detail and creating designs that are responsive to evolving user activities.     

Three-phase four-wire shunt active power filter based on the SOGI filter and Lyapunov function for DC bus control

The three-phase four-wire shunt active power filter (SAPF) was developed to suppress the harmonic currents generated by nonlinear loads, and for the compensation of unbalanced nonlinear load currents, reactive power, and the harmonic neutral current. In this work, we consider instantaneous reactive power theory (PQ theory) for reference current identification based on the following two algorithms: the classic low-pass filter (LPF) and the second-order generalized integrator (SOGI) filter. Furthermore, since an important process in SAPF control is the regulation of the DC bus voltage at the capacitor, a new controller based on the Lyapunov function is also proposed. A complete simulation of the resultant active filtering system confirms its validity, which uses the SOGI filter to extract the reference currents from the distorted line currents, compared with the traditional PQ theory based on LPF. In addition, the simulation performed also demonstrates the superiority of the proposed approach, for DC bus voltage control based on the Lyapunov function, compared with the traditional proportional-integral (PI) controller. Both novel approaches contribute towards an improvement in the overall performance of the system, which consists of a small rise and settling time, a very low or nonexistent overshoot, and the minimization of the total harmonic distortion (THD).     

电磁精细探测法在隐伏型导水地质裂缝勘探中的应用

针对传统隐伏型导水地质裂缝勘探方法存在勘测精度较差的问题,提出电磁精细探测法探析隐伏型导水地质裂缝。依照屏蔽系数、实测场强和理论场强数据绘制综合曲线图,通过该图获取隐伏型导水地质裂缝所处位置几何阴影范围,采用层析成像法得到网格化的工作面,获取隐伏型导水地质图像。通过图像直接观测隐伏型导水地质工作面裂缝所处位置,在此基础上,观测四个电磁场分量,采用正交电磁场分量计算介质视电阻率,依据计算视电阻率数值和视电阻率分布状态研究裂缝发育情况和裂缝富水程度。结果表明:采用该方法能较为精准地获取隐伏型导水地质裂缝位置。通过裂缝位置进一步检测出隐伏型导水地质裂缝最大发育高度为63.5 m。当视电阻数值不断增加时,隐伏型导水地质裂缝和裂缝富水性逐渐减小,与实际情况较为相符,说明该种方法探析效果较好。     

Theoretical study of the structural,elastic and thermodynamic properties of chalcopyrite ZnGeP2

The structural, elastic, and thermodynamic properties of ZnGeP₂ with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP₂ crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₆₆) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP₂ crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP₂ compound and still awaits experimental confirmations.     

Understanding trust in ms-commerce: The roles of reported experience,linguistic style,profile photo,emotional, and cognitive trust

This paper examines what influences trust in mobile social commerce environment. Drawing on trust-based acceptance model (i.e. cognitive and emotional trust) and online review features (i.e. profile photo, linguistic style, and reported experience), we examine how these factors affect trust in mobile social commerce. Hypotheses were tested using survey data. The results of our model showed that there are significant influences of profile photo, reported experience, cognitive, and emotional trust towards trust in ms-commerce. This work contributes to existing literature by examining the roles of previous trust in mobile payments and online reviews on trust in mobile social commerce.     

影响煤层气开发效果的地质因素再认识

地质特征认识对煤层气开发效果起着重要作用。在资源特征相差不大的情况下,发现煤层气相邻井的产量差异仍较大。排除工程因素后,通过选取8类地质参数,细致比对了保德区块低产井与邻井的参数特征,筛查出其关键因素为煤层微幅构造与顶板封盖条件,其中以微幅构造为主。据此,重新认识并划分出区块新的次生褶皱背斜单元、向斜单元和斜坡单元,获得了不同次生褶皱构造单元的开发特征。结果表明,高、低产井分布与次生褶皱背斜、向斜相关性高达92%。其中:高产井主要分布在次生褶皱背斜变化较缓、呈隆起状的“平台”,且煤层顶板以泥岩、碳质泥岩为主,封盖性较好;低产井主要分布在次生褶皱向斜,同一井台各井开发效果差异表现为从向斜条带轴部—向斜条带内—向斜条带外的煤层气井平均单井产量不断增加,到向斜轴部的距离大于向斜曲率半径73.5%的范围为主力产气区,小于向斜曲率半径40.0%范围为产水主力区。这对煤层气新井部署、生产管理、开发调整等,具有一定的指导意义。