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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.
This paper is concerned with the problem of joint input and state estimation for linear stochastic systems with direct feedthrough. Based on the fact that each unknown input between any two time steps is always bounded, a novel improved algorithm is proposed. Compared with existing results, this algorithm can effectively enhance estimation accuracy. Moreover, the stability of the algorithm is also discussed. Finally, an illustrative example is given to demonstrate the effectiveness of the proposed approach. 相似文献
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.
Covalent triazine frameworks (CTFs) have been recently employed for visible light-driven photocatalysis due to their unique optical and electronic properties. However, the usually highly hydrophobic nature of CTFs, which originates from their overall aromatic backbone, leads to limitations of CTFs for applications in aqueous media. In this study, we aim to extend the range of the application media of CTFs and design hybrid material of a CTF and mesoporous silica (SBA-15) for efficient photocatalysis in aqueous medium. A thiophene-containing CTF was directly synthesized in mesopores of SBA-15. Due to the high surface area and the added hydrophilic properties by silica, the hybrid material demonstrated excellent adsorption of organic molecules in water. This leads not only to high photocatalytic performance of the hybrid material for the degradation of organic dyes in water, but also for efficient photocatalysis in solvent-free and solid state. Furthermore, the reusability, stability and easy recovery of the hybrid material offers promising metal-free heterogeneous photocatalyst for broader applications in different reaction media. 相似文献
25.
Highly accurate real‐time localization is of fundamental importance for the safety and efficiency of planetary rovers exploring the surface of Mars. Mars rover operations rely on vision‐based systems to avoid hazards as well as plan safe routes. However, vision‐based systems operate on the assumption that sufficient visual texture is visible in the scene. This poses a challenge for vision‐based navigation on Mars where regions lacking visual texture are prevalent. To overcome this, we make use of the ability of the rover to actively steer the visual sensor to improve fault tolerance and maximize the perception performance. This paper answers the question of where and when to look by presenting a method for predicting the sensor trajectory that maximizes the localization performance of the rover. This is accomplished by an online assessment of possible trajectories using synthetic, future camera views created from previous observations of the scene. The proposed trajectories are quantified and chosen based on the expected localization performance. In this study, we validate the proposed method in field experiments at the Jet Propulsion Laboratory (JPL) Mars Yard. Furthermore, multiple performance metrics are identified and evaluated for reducing the overall runtime of the algorithm. We show how actively steering the perception system increases the localization accuracy compared with traditional fixed‐sensor configurations. 相似文献
26.
27.
This paper proposes a novel optimization algorithm inspired by the ions motion in nature. In fact, the proposed algorithm mimics the attraction and repulsion of anions and cations to perform optimization. The proposed algorithm is designed in such a way to have the least tuning parameters, low computational complexity, fast convergence, and high local optima avoidance. The performance of this algorithm is benchmarked on 10 standard test functions and compared to four well-known algorithms in the literature. The results demonstrate that the proposed algorithm is able to show very competitive results and has merits in solving challenging optimization problems. 相似文献
28.
Journal of Computer Science and Technology - New non-volatile memory (NVM) technologies are expected to replace main memory DRAM (dynamic random access memory) in the near future. NAND flash... 相似文献
29.
O.N. Kondrateva G.E. Nikiforova A.V. Tyurin M.A. Ryumin V.M. Gurevich A.P. Kritskaya K.S. Gavrichev 《Ceramics International》2018,44(15):18103-18107
The heat capacity of ytterbium orthovanadate was first measured by adiabatic calorimetry in the temperature range T?=?12.28–344.06?K. No obvious anomalies were observed on the curve obtained. The values of standard thermodynamic functions in the temperature range T?=?0–400 K were calculated. Based on low-temperature calorimetry data obtained, previously published data on the high-temperature heat capacity of ytterbium orthovanadate were corrected. The anomalous contribution to heat capacity for YbVO4 was compared with the data known for YbPO4. 相似文献
30.
Flotation has been used in industry for more than a half century as the primary technique for upgrading phosphate. While the flotation of phosphate was inefficient when oleic acid was used alone as a collector, therefore a mixed collector of oleic acid (HOl), linoleic acid (LA) and linolenic acid (LNA) was employed to improve the recovery of phosphate flotation. The batch flotation results showed that the optimal composition of the mixed collector was 54 wt.% HOl, 36 wt.% LA and 10 wt.% LNA. Additionally, the effect of pH on the mixed collector application was studied while considering the surface tension, contact angle and micro-flotation. The results showed that the mixed collector should be used at a pH of 9.5. Above a pH of 9.5, the adsorption of fatty acids dimers on the apatite surface hindered phosphate flotation. The influence of the mixed collector assembly on apatite flotation was also investigated. It was demonstrated that due to its low critical micelle concentration, a sufficiently hydrophobic apatite surface could be generated at a collector concentration of 60 mg/L. In addition, zeta potential experiments suggested that collector adsorption was governed by chemisorption. FTIR and XPS spectra studies further indicated that the chemical reaction involved the carboxyl groups of fatty acids and Ca species at the apatite surface for each fatty acid in the mixed collector. 相似文献