基于Rietveld精修方法解析Bi2O3的原子热振动

三氧化二铋(Bi₂O₃)是氧离子导电体,为了获得它的原子热振动各向同性温度因子,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,利用Rietveld 精修方法的RIETAN-2000 程序对所得实验结果进行了晶体结构精修,通过最大熵方法(MEM)解析得到了粉末晶体的等高电子密度分布三维(3D) 和二维(2D)可视化图谱。结果表明,各原子Bi₍₁₎、Bi₍₂₎、O₍₁₎、O₍₂₎和O₍₃₎的原子热振动各向同性温度因子分别为0.004 938 nm²、0.004 174 nm²、0.007 344 nm²、0.007 462 nm²、和0.007 857 nm²,等高电子密度分布的可视化,进一步验证了晶体结构模型和原子位置的准确性,这些参数对研究晶体材料的热性质具有一定参考意义。     

基于GA_XGBoost模型的大学生科研能力预测问题研究

科学评价大学生科研创新能力对我国科研水平的提高具有重要意义.采用机器学习模型来预测大学生科研能力可以起到良好的效果,提出一种GAXGBoost模型来实现对大学生的科研能力预测.此模型是以Xgboost算法为基础,然后充分利用遗传算法的全局搜索能力自动搜索Xgboost最优超参数,避免了人为经验调参不准确的缺陷,最后采用精英选择策略以此确保每一轮都是最佳的进化结果.通过分析表明,所采用的GAXGBoost模型在大学生科研能力预测的结果中具有很高的精度,将此模型与Logistic Regression、Random Forest、SVM等模型进行对比,GAXGBoost模型的预测精度最高.     

Semiconvergence analysis of the randomized row iterative method and its extended variants

The row iterative method is popular in solving the large‐scale ill‐posed problems due to its simplicity and efficiency. In this work we consider the randomized row iterative (RRI) method to tackle this issue. First, we present the semiconvergence analysis of RRI method for the overdetermined and inconsistent system, and derive upper bounds for the noise error propagation in the iteration vectors. To achieve a least squares solution, we then propose an extended version of the RRI (ERRI) method, which in fact can converge in expectation to the solution of the overdetermined or underdetermined, consistent or inconsistent systems. Finally, some numerical examples are given to demonstrate the convergence behaviors of the RRI and ERRI methods for these types of linear system.     

发动机机油滤清器虑层强度分析及优化

针对机油滤清器工作工况下进出口压差、机油滤层强度及导流桩高度等问题, 通过试验测试与仿真相结合, 对滤清器初步设计进行了评估及优化, 以确保滤清器在工作工况下进出口压降及滤层强度能满足要求. 首先进行滤层性能试验, 得到滤层的惯性阻力系数和黏性阻力系数; 再通过滤层多孔介质CFD分析, 对滤清器进出口压降进行分析计算. 结果表明: 在-18℃、25℃和70℃的工况下, 进出口压降都小于10kPa, 满足相关要求. 针对滤层的最大主应力超过其抗拉强度的问题, 通过CAE仿真分析, 优化滤层与导流桩间隙, 将滤层最大主应力由110.1MPa降至36.99MPa, 小于其抗拉强度42.8MPa.     

Application of Machine Learning for Tool Condition Monitoring in Turning

The machining process is primarily used to remove material using cutting tools. Any variation in tool state affects the quality of a finished job and causes disturbances. So, a tool monitoring scheme (TMS) for categorization and supervision of failures has become the utmost priority. To respond, traditional TMS followed by the machine learning (ML) analysis is advocated in this paper. Classification in ML is supervised based learning method wherein the ML algorithm learn from the training data input fed to it and then employ this model to categorize the new datasets for precise prediction of a class and observation. In the current study, investigation on the single point cutting tool is carried out while turning a stainless steel (SS) workpeice on the manual lathe trainer. The vibrations developed during this activity are examined for failure-free and various failure states of a tool. The statistical modeling is then incorporated to trace vital signs from vibration signals. The multiple-binary-rule-based model for categorization is designed using the decision tree. Lastly, various tree-based algorithms are used for the categorization of tool conditions. The Random Forest offered the highest classification accuracy, i.e., 92.6%.

     

Quantum algorithm for neighborhood preserving embedding

Neighborhood preserving embedding (NPE) is an important linear dimensionality reduction technique that aims at preserving the local manifold structure. NPE contains three steps, i.e., finding the nearest neighbors of each data point, constructing the weight matrix, and obtaining the transformation matrix. Liang et al. proposed a variational quantum algorithm (VQA) for NPE [Phys. Rev. A 101 032323 (2020)]. The algorithm consists of three quantum sub-algorithms, corresponding to the three steps of NPE, and was expected to have an exponential speedup on the dimensionality n. However, the algorithm has two disadvantages: (i) It is not known how to efficiently obtain the input of the third sub-algorithm from the output of the second one. (ii) Its complexity cannot be rigorously analyzed because the third sub-algorithm in it is a VQA. In this paper, we propose a complete quantum algorithm for NPE, in which we redesign the three sub-algorithms and give a rigorous complexity analysis. It is shown that our algorithm can achieve a polynomial speedup on the number of data points m and an exponential speedup on the dimensionality n under certain conditions over the classical NPE algorithm, and achieve a significant speedup compared to Liang et al.'s algorithm even without considering the complexity of the VQA.     

基于视觉辐条图案识别方法的蓝宝石引晶机制研究

工业生产蓝宝石晶体过程中,引晶步骤有着至关重要的地位。引晶必须在温度梯度较小,温度分布趋于稳定的条件下进行。目前,工业生产蓝宝石主要依靠人工经验操控籽晶杆实现引晶操作,但是人工引晶操作的准确性不高会导致成品品质不佳、资源浪费。为此,本文提出一种基于蓝宝石视觉辐条图案识别方法来检测蓝宝石熔体状态自由液面状态,从而实现一种高效率引晶的机制。此方法利用经典骨架化算法细化辐条图案,Harris算子实现特征信息的提取,提取的特征信息放入运动轨迹模型中判断熔体稳定性,分析液面温度分布稳定性从而实现引晶。结果表明,此算法具有有效性,蓝宝石晶体引晶效率大大提高,生产出的成品良率也有提升,可有效指导蓝宝石的工业生产。     

Solvent Influence on Absorption Spectra and Tautomeric Equilibria of Symmetric Azomethine-Functionalized Derivatives: Structural Elucidation and Computational Studies

A new series of azomethine-functionalized compounds was synthesized from the condensation of 2-hydroxy-1,3-propanediamine and 2-thienylcarboxaldehydes in the presence of a drying agent. The derivatives were spectroscopically characterized by NMR, LC-MS, UV/Vis, IR and elemental analysis. Variable temperature ¹H-NMR (−60 to +60 °C) was performed to investigate the effect of solvent polarity; the capability of solvent to form H-bond was found to dramatically influencing the tautomerization process of the desired structures. The calculated thermochemical parameters (ΔH₂₉₈, ΔG₂₉₈ and ΔS₂₉₈) at DFT and MP2 levels of theory explained that 3 b exists in equilibrium with two tautomers. The basis of the electronic absorptions was pursued through Time-Dependent Density-Functional Theory (TD-DFT). Analysis of the structural surfaces was inspected and the molecular electrostatic potential (MEP) demonstrated that the three functionalized compounds were relatively analogous in the electronic distributions. Furthermore, the electrophilic and nucleophilic centers lying on the molecular surfaces were probably playing a key-role in stabilizing the compounds through the nonclassical C−H⋅⋅⋅π interactions and hydrogen bonding. The impact of solvent polarity on absorption spectra were investigated via solvatochromic shifts. For instance, compound 3 c displayed a gradual shift of the maximum absorption to the red area when the solvent polarity was increased, recording a 21 nm of bathochromic shift. In contrast, no significant solvent-effect on 3 a and 3 b was observed. The solvation relation was pursued between Gutmann's donicity numbers the experimental λ_max; exhibited almost positive linear performance with a minor oscillation, that ascribe to the possible weak interface between the molecules of solute and designated solvents. The bandgap energy of all products were assessed experimentally using optical absorption spectra following Tauc approach, giving −4.050 ( 3 a ), −3.900 ( 3 b ) and −3.210 ( 3 c ) eV. However, the ΔE were computationally figured out from TD-DFT simulation to be −4.258 ( 3 a ), −4.022 ( 3 b ) and −3.390 ( 3 c ) eV.