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.     

A mechanism based on finger-sliding behavior for designing radial menus

Human behavior about sliding their fingers on touch screens needs to be understood for the design of radial menus. For this purpose, data about the angles of finger sliding in performing radial pointing to eight predefined directions were collected. The optimal angle ranges and boundaries for these directions were then determined by the proposed mechanism. Consistent with previous research, results showed that the deviations of slide angles for the four diagonal directions were larger than that for the four orthogonal directions. Therefore, to reduce overall pointing errors, the angle ranges for the diagonal directions should be wider than that for the orthogonal directions. Based on the proposed mechanism, the total probability of pointing errors could be limited to 0.05%, compared to the error of 2.00% if the eight angle ranges were evenly divided by the radii of a regular octagon. Besides the angles, the lengths and starting points of the slides were reported and discussed along with the oblique effect, judder effect, and screen orientation. Possible applications of the proposed mechanism for dynamic and personalized radial menus are addressed. Further research would be worthwhile to examine the effects of screen orientation and the number of predefined directions on pointing performances. Moreover, extending the research to mid-air sliding gestures would be of interest and value in designing three-dimensional radial menus.Relevance to industryThe proposed mechanism could effectively enhance the accuracy of the selections through radial menus, and could be applied to the remote controls via smart handheld devices.     

基于IMCT理论的CaO-SiO2-MgO-Al2O3-Na2O渣系的脱硫热力学模型

 为了精确表征含Na2O渣系的脱硫能力，改善脱硫效果，基于熔渣离子与分子共存理论（IMCT）建立了CaO-SiO2-MgO-Al2O3-Na2O渣系结构单元的作用浓度计算模型和1 753 K时该渣系的脱硫热力学模型。并对渣系的总硫分配比及各自硫分配比的影响因素进行了讨论分析。理论结果表明，除LS， MgS外，随着Al2O3质量分数的增加，该渣系的脱硫能力明显下降，而MgO和Na2O质量分数的增加，对提高渣系的脱硫能力具有明显的促进作用。此外，少量的Na2O即可表现出很强的脱硫效果，这为含有Na2O的冶金二次资源在铁水脱硫过程中的应用以及铁水脱硫渣系的优化提供了必要的理论依据。     

考虑决策者时序偏好的时域证据融合方法

针对时域不确定信息的融合难题，为充分体现时域信息融合的动态性特点和时间因素对融合的影响，在证据理论的基础上，提出一种考虑决策者时序偏好的时域证据融合方法。首先将决策者对时序的偏好融入时域证据融合，通过分析时域证据序列的特点，在定义时序记忆因子的基础上，对决策者的时序偏好进行度量；然后通过构建优化模型求解时序权重，再结合证据信任度的概念，对证据源进行修正；最后利用Dempster组合规则对修正后的证据进行融合。数值算例表明，与没有考虑时间因素的融合方法相比，考虑决策者时序偏好的证据融合方法可以有效处理时域信息序列中的冲突信息，得到合理的融合结果；同时，所提方法充分考虑了时域证据序列的信任度和决策者的主观偏好，可以反映决策者主观因素对时域证据融合的影响，较好地体现了时域证据融合的动态性特点。     

Chemical bond characteristics and infrared reflectivity spectrum of a novel microwave dielectric ceramic CaIn2O4 with near-zero τf

Orthorhombic-structured CaIn₂O₄ ceramics with a space group Pca2₁ were synthesized via a solid-state reaction method. A high relative density (95.6 %) and excellent microwave dielectric properties (ε_r ～11.28, Qf = 74,200 GHz, τ_f ～ ?4.6 ppm/°C) were obtained when the ceramics were sintered at 1375 °C for 6 h. The dielectric properties were investigated on the basis of the Phillips–Van Vechten–Levine chemical bond theory. Results indicated that the dielectric properties were mainly determined by the InO bonds in the CaIn₂O₄ ceramics. These bonds contributed more (74.65 %) to the dielectric constant than the CaO bonds (25.35 %). Furthermore, the intrinsic dielectric properties of the CaIn₂O₄ ceramics were investigated via infrared reflectivity spectroscopy. The extrapolated microwave dielectric properties were ε_r ～10.12 and Qf = 112,200 GHz. Results indicated that ion polarization is the main contributor to the dielectric constant in microwave frequency ranges.     

Revamping SiO2 Spheres by Core–Shell Porosity Endowment to Construct a Mazelike Nanoreactor for Enhanced Catalysis in CO2 Hydrogenation to Methanol

Beyond the catalytic activity of nanocatalysts, the support with architectural design and explicit boundary could also promote the overall performance through improving the diffusion process, highlighting additional support for the morphology-dependent activity. To delineate this, herein, a novel mazelike-reactor framework, namely multi-voids mesoporous silica sphere (MVmSiO₂), is carved through a top-down approach by endowing core-shell porosity premade Stöber SiO₂ spheres. The precisely-engineered MVmSiO₂ with peripheral one-dimensional pores in the shell and interconnecting compartmented voids in the core region is simulated to prove combined hierarchical and structural superiority over its analogous counterparts. Supported with CuZn-based alloys, mazelike MVmSiO₂ nanoreactor experimentally demonstrated its expected workability in model gas-phase CO₂ hydrogenation reaction where enhanced CO₂ activity, good methanol yield, and more importantly, a prolonged stable performance are realized. While tuning the nanoreactor composition besides morphology optimization could further increase the catalytic performance, it is accentuated that the morphological architecture of support further boosts the reaction performance apart from comprehensive compositional optimization. In addition to the found morphological restraints and size-confinement effects imposed by MVmSiO₂, active sites of catalysts are also investigated by exploring the size difference of the confined CuZn alloy nanoparticles in CO₂ hydrogenation employing both in-situ experimental characterizations and density functional theory calculations.     

The validation and further development of a multidimensional cognitive load scale for virtual environments

Measuring cognitive load is important in virtual learning environments (VLE). Thus, valid and reliable measures of cognitive load are important to support instructional design in VLE. Through three studies, we investigated the validity and reliability of Leppink's Cognitive Load Scale (CLS) and developed the extraneous cognitive load (EL) dimension into three sub-scales relevant for VLE: EL instructions, EL interaction, and EL environment. We investigated the validity of the measures using the Partial Credit Model (PCM), Confirmatory Factor Analysis (CFA), and correlations with retention tests. Study 1 (n = 73) investigated the adapted version of the CLS. Study 2 describes the development and validation of the Multidimensional Cognitive Load Scale for Virtual Environments (MCLSVE), with 140 students in higher education. Study 3 tested the generalizability of the results with 121 higher education students in a more complicated VLE. The results provide initial evidence for the validity and reliability of the MCLSVE.