Comparative theoretical study on the corrosion inhibition properties of benzoxazole and benzothiazole

Research on Chemical Intermediates - The electronic parameters of two azole molecules, namely benzoxazole (BOX) and benzothiazole (BTH), have been studied using DFT/B3LYP, MP2, and HF methods with...     

DBSA-catalyzed hydrolysis of chain α-oxo ketene dithioacetals in water: Aqueous synthesis of β-ketothioesters

In this paper, we wish to report an environment friendly synthetic method for β-ketothioesters from a dodecylbenzenesulfonic acid (DBSA)-catalyzed hydrolysis reaction of chain α-oxo ketene dithioacetals in water. It was shown that the hydrolysis reaction of chain α-oxo ketene dithioacetals could efficiently occur in the presence of 7.5?mol% DBSA at 100?°C in water, affording the desired β-keto thioesters in excellent yields.     

GPS误差模型参数估计的Hopfield神经网络方法

本文首先建立了ＧＰＳ误差模型。然后，利用Ｈｏｐｆｉｅｌｄ神经网络（ＨＮＮ）方法对误差模型参数进行了估计，并给出了其硬件实现方法。将估计结果与传统的最小二乘（ＬＳ）估计进行比较，证明了神经网络方法的有效性。     

Highly Accurate Visual Method of Mars Terrain Classification for Rovers Based on Novel Image Features

It is important for Mars exploration rovers to achieve autonomous and safe mobility over rough terrain. Terrain classification can help rovers to select a safe terrain to traverse and avoid sinking and/or damaging the vehicle. Mars terrains are often classified using visual methods. However, the accuracy of terrain classification has been less than 90% in read operations. A high-accuracy vision-based method for Mars terrain classification is presented in this paper. By analyzing Mars terrain characteristics, novel image features, including multiscale gray gradient-grade features, multiscale edges strength-grade features, multiscale frequency-domain mean amplitude features, multiscale spectrum symmetry features, and multiscale spectrum amplitude-moment features, are proposed that are specifically targeted for terrain classification. Three classifiers, K-nearest neighbor (KNN), support vector machine (SVM), and random forests (RF), are adopted to classify the terrain using the proposed features. The Mars image dataset MSLNet that was collected by the Mars Science Laboratory (MSL, Curiosity) rover is used to conduct terrain classification experiments. The resolution of Mars images in the dataset is 256 × 256. Experimental results indicate that the RF classifies Mars terrain at the highest level of accuracy of 94.66%.     

Dynamic Programming BN Structure Learning Algorithm Integrating Double Constraints under Small Sample Condition

The Bayesian Network (BN) structure learning algorithm based on dynamic programming can obtain global optimal solutions. However, when the sample cannot fully contain the information of the real structure, especially when the sample size is small, the obtained structure is inaccurate. Therefore, this paper studies the planning mode and connotation of dynamic programming, restricts its process with edge and path constraints, and proposes a dynamic programming BN structure learning algorithm with double constraints under small sample conditions. The algorithm uses double constraints to limit the planning process of dynamic programming and reduces the planning space. Then, it uses double constraints to limit the selection of the optimal parent node to ensure that the optimal structure conforms to prior knowledge. Finally, the integrating prior-knowledge method and the non-integrating prior-knowledge method are simulated and compared. The simulation results verify the effectiveness of the method proposed and prove that the integrating prior knowledge can significantly improve the efficiency and accuracy of BN structure learning.     

Semisynthesis and Pesticidal Activities of Novel Cholesterol Ester Derivatives Containing Cinnamic Acid-like Fragments

Due to the extensive use of agrochemicals resulting in the emergence of pesticide resistance and ecological environment problems, the research and development of new alternatives for crop protection is highly desirable. In order to discover potent natural product-based insecticide candidates, a series of new cholesterol ester derivatives containing cinnamic acid-like fragments at the C-7 position were synthesized. Some derivatives showed potent pesticidal activities. Against Mythimna separata Walker, compounds 2a, Id, Ig, and IIg showed 2.1–2.4-fold growth-inhibitory activity of the precursor cholesterol. Against Plutella xylostella Linnaeus, compounds Ig, IIf, and IIi exhibited 1.9–2.1-fold insecticidal activity of cholesterol. These results will pave the way for the future synthesis of cholesterol-based derivatives as agrochemicals.     

Urea Synthesis from Isocyanides and O-Benzoyl Hydroxylamines Catalyzed by a Copper Salt

In the presence of CuOAc, a series of unsymmetric ureas can be generated in moderate to good yields under mild reaction conditions (10 mol% of CuOAc, 2 equiv t-BuONa or PhONa, 30 °C), using aryl isocyanides and O-benzoyl hydroxylamines as the readily accessible starting materials. The reactions might undergo a cascade process involving isocyanide insertion into the N-O bond and Mumm-type rearrangement. This work represents a rare example of isocyanide insertion into N-O bonds, which would extend isocyanide insertion chemistry.     

Implementation of Fault-Tolerant Encoding Circuit Based on Stabilizer Implementation and “Flag” Bits in Steane Code

Quantum error correction (QEC) is an effective way to overcome quantum noise and de-coherence, meanwhile the fault tolerance of the encoding circuit, syndrome measurement circuit, and logical gate realization circuit must be ensured so as to achieve reliable quantum computing. Steane code is one of the most famous codes, proposed in 1996, however, the classical encoding circuit based on stabilizer implementation is not fault-tolerant. In this paper, we propose a method to design a fault-tolerant encoding circuit for Calderbank-Shor-Steane (CSS) code based on stabilizer implementation and “flag” bits. We use the Steane code as an example to depict in detail the fault-tolerant encoding circuit design process including the logical operation implementation, the stabilizer implementation, and the “flag” qubits design. The simulation results show that assuming only one quantum gate will be wrong with a certain probability p, the classical encoding circuit will have logic errors proportional to p; our proposed circuit is fault-tolerant as with the help of the “flag” bits, all types of errors in the encoding process can be accurately and uniquely determined, the errors can be fixed. If all the gates will be wrong with a certain probability p, which is the actual situation, the proposed encoding circuit will also be wrong with a certain probability, but its error rate has been reduced greatly from p to p2 compared with the original circuit. This encoding circuit design process can be extended to other CSS codes to improve the correctness of the encoding circuit.     

Recent Advances of Ti/Zr-Substituted Polyoxometalates: From Structural Diversity to Functional Applications

Polyoxometalates (POMs), a large family of anionic polynuclear metal–oxo clusters, have received considerable research attention due to their structural versatility and diverse physicochemical properties. Lacunary POMs are key building blocks for the syntheses of functional POMs due to their highly active multidentate O-donor sites. In this review, we have addressed the structural diversities of Ti/Zr-substituted POMs based on the polymerization number of POM building blocks and the number of Ti and Zr centers. The synthetic strategies and relevant catalytic applications of some representative Ti/Zr-substituted POMs have been discussed in detail. Finally, the outlook on the future development of this area is also prospected.     

Experimental study on the two-phase flow pattern and transformation characteristics of a flow mixing nozzle under a moderate flow rate

Meccanica - A flow mixing nozzle can produce satisfactory atomization for heavy oil. However, the study of the internal flow pattern of this nozzle, along with the spray morphology and its...