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21.
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. 相似文献
22.
23.
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. 相似文献
24.
Ahlam Ammar Sharif 《建筑学研究前沿(英文版)》2020,9(4):837-857
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. 相似文献
25.
Mostafa Dellahi Hattab Maker Guillermo Botella Enrique Alameda-Hernandez Azeddine Mouhsen 《International Journal of Circuit Theory and Applications》2020,48(6):887-905
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). 相似文献
26.
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. 相似文献
27.
Lai-Ying Leong Teck-Soon Hew Keng-Boon Ooi Alain Yee Loong Chong Voon-Hsien Lee 《Information & Management》2021,58(2):103416
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. 相似文献
28.
WeiJia Luo LingXia Li Shihui Yu Qianyu Guo Bowen Zhang Zheng Sun 《Ceramics International》2018,44(11):12414-12419
Low-loss (Zn1-xNix)ZrNbTaO8 (0.02?≤?x?≤?0.10) ceramics possessing single wolframite structure are initiatively synthesized by solid-state route. Based on the results of Rietveld refinement, complex chemical bond theory is used to establish the correlation between structural characteristics and microwave performance in this ceramic system. A small amount of Ni2+ (x?=?0.06) in A-site with the fixed substitution of Ta5+ in B-site can effectually raise the Q?×?f value of ZnZrNb2O8 ceramic, embodying a dense microstructure and high lattice energy. The dielectric constant and τf are mainly affected by bond ionicity and the average octahedral distortion. The (Zn0.94Ni0.06)ZrNbTaO8 ceramic sample sintered at 1150?°C for 3?h exhibits an outstanding combination of microwave dielectric properties: εr =?27.88, Q?×?f?=?128,951?GHz, τf =?–39.9?ppm/°C. Thus, it is considered to be a candidate material for the communication device applications at high frequency. 相似文献
29.
《International Journal of Project Management》2020,38(1):27-35
26 interviews were conducted with a snowball sample of project managers to explore how project managers were influenced by accountability arrangements and how they responded to accountability demands. Using a grounded theory approach to code the interview data, this study revealed that project managers develop new skills to respond to accountability demands. These effects are facilitated by the interaction of resource-based mechanisms and reflexivity that interact with the contextual factors of the project. The study broadens the understanding of accountability in project management and suggests a model for further empirical examination. 相似文献
30.
Simulating the psychological experience of human vision,a road extraction model based on the format tower is proposed to extract the road in the high resolution remote sensing image from the perspective of morphology.Firstly,based on the spectral and texture information,the suspected road targets are extracted by using segmentation technology.Then these targets are classified according to their reliability and extract the road targets for each category.Finally,three types of identified road information are verified and merged,and the continuous smooth road extraction results are obtained.Experiments on real high resolution images show that the results are consistent with the visual perception of the human eye,and the overall classification accuracy is higher,indicating that the algorithm is effective and feasible and has good use value. 相似文献