Impact of defects on the decomposition of chemical warfare agent simulants in Zr-based metal organic frameworks

Metal organic frameworks (MOFs) containing zirconium secondary building units (SBUs) in UiO-67 and related MOFs, are highly active for neutralizing both the chemical warfare agents and simulants, such as dimethyl methylphosphonate (DMMP). However, two recent publications gave conflicting reports of DMMP reaction with UiO-67 under ultra high vacuum (UHV) conditions, with one reporting chemisorption and reaction (Wang et al., J Phys Chem C, 2017, 121, 11261–11272) and the other reporting only physisorption and reversible desorption (Ruffley et al., J Phys Chem C, 2019, 123, 19748–19758) from very similar temperature programmed desorption experiments. We show that the discrepancy between these experiments may be explained by different levels of missing linker defects in the UiO-67 samples. We present density functional theory calculations showing that SBU sites having two-adjacent missing linkers exhibit reaction barriers that are about 30 kJ/mol lower than SBU sites having a single missing linker. We also show that topology of the undercoordinated sites plays an important role in the reaction barrier under UHV conditions.     

Adaptive response and tolerance to weak acids in Saccharomyces cerevisiae boulardii: a metabolomics approach

Weak acids inhibit the growth of probiotics, such as Saccharomyces boulardii. We explored the tolerance of S. boulardii to different weak acids. S. boulardii had better fermentation ability under lactic acid conditions compared with acetic and butyric acid conditions; however, the budding of S. boulardii was significantly stronger than that of Saccharomyces cerevisiae under acetic acid conditions. Although the surface structure of S. boulardii was destroyed, it produced more daughter cells. S. boulardii metabolites were also significantly different from S. cerevisiae under acidic stress. The growth of S. boulardii under weak acid conditions differed significantly from that of S. cerevisiae. S. boulardii-mediated fingerprints under weak acid conditions were identified as latent biomarkers, related to fructose and mannose metabolism, tricarboxylic acid cycle, and the glycolysis pathway. Identified biomarkers will aid in the genetic engineering of S. boulardii and other Saccharomyces strains for improved acid resistance and biomass yield.     

弱相互作用调控表面活性剂自组装(Ⅱ)——表面活性剂的结构与设计

介绍了表面活性剂的结构、性质以及分类,综述了阴离子表面活性剂、阳离子表面活性剂、两性离子表面活性剂、非离子表面活性剂的分子间弱相互作用。另外,简述了低聚型表面活性剂和其他新型表面活性剂的结构及应用。     

Multiphase topology optimization with a single variable using the phase-field design method

In this study, a multimaterial topology optimization method using a single variable is proposed by combining the solid isotropic material with penalization method and the reaction-diffusion equation. Unlike ordinary multimaterial optimization, which requires several variables depending on the number of material types, this method intends to represent various materials as one variable. The proposed method combines two special functions in the sensitivity analysis of the objective function to converge the design variable into prespecified density values defined for each of the multimaterials. The composition constraint based on a normal distribution function is also introduced to estimate the distribution of each target density value in a single variable. It enables density exchange between multiple materials by increasing or decreasing the amount of a specific material. The proposed method is applied to structural and electromagnetic problems to verify its effectiveness, and its usefulness is also confirmed from the viewpoint of cost and computation time.     

基于FAHP的机械振动WSN均衡拓扑构建方法

针对机械振动无线传感器网络因拓扑不均衡导致传输时延和网络传输能耗增加的问题,提出了一种基于模糊层次分析(fuzzy analytic hierarchy process,简称FAHP)的均衡拓扑构建方法,该方法由构建模糊判断矩阵和计算权重向量组成。首先,传感器节点进行簇内通信获取信标广播信息,将信标节点网络决策因子统一量纲化,利用网络决策因子构建模糊判断矩阵;其次,检验模糊判断矩阵一致性,采用行和归一化处理或拉格朗日最小二乘法计算权重向量;最后,传感器节点通过权重向量计算出各个信标节点综合权值,关联最优信标节点为父节点加入网络,将提出的模糊层次分析拓扑构建方法与基于链路质量单准则构建网络拓扑机制进行对比。实验结果表明,该方法能有效改善传输时延和机械振动无线传感器节点网络寿命。     

火灾条件下拱顶油罐弱连接结构的失效分析

拱顶油罐受外部火焰烘烤发生失效爆炸，易造成严重人员伤亡和巨大经济损失。为对火灾条件下拱顶油罐的失效爆炸进行预警，通过高温材料力学性能实验平台对拱顶油罐弱连接结构进行破坏测试，得出不同火灾温度条件下弱连接结构失效的拉断力和应力值。实验结果表明，当温度高于300℃时，拉断力和失效应力值变化显著，其中450℃为变化峰值温度。在此基础上，构建了拱顶油罐失效压力计算模型，推导出了不同容积拱顶油罐在不同火灾温度下的失效压力。所得结果可作为拱顶油罐失效的判定依据，为油罐的爆炸预警提供数据支撑。     

改进ILoG算子的故障检测方法

针对强背景噪声干扰下轮对轴承故障特征微弱、难以准确检测的问题,提出了一种自适应改进高斯拉普拉斯(improved Laplacian of Gaussian,简称ILoG)算子的微弱故障检测方法。ILoG算子滤波器具有优良的信号突变特征检测能力,将其用于轮对轴承故障信号的冲击特征检测,同时利用水循环算法(water cycle algorithm,简称WCA)的寻优特性,并行搜寻筛选最佳的ILoG算子影响参数,通过对参数优化后ILoG算子滤波后信号做进一步包络解调分析,提取出轮对轴承微弱的故障特征信息。对实际轮对轴承外圈和内圈故障信号分析的结果表明,该方法可以有效检测出轴承微弱故障特征频率,故障检测效果优于小波阈值和多尺度形态学差值滤波方法。     

An engineering method for complex structural optimization involving both size and topology design variables

This work presents an engineering method for optimizing structures made of bars, beams, plates, or a combination of those components. Corresponding problems involve both continuous (size) and discrete (topology) variables. Using a branched multipoint approximate function, which involves such mixed variables, a series of sequential approximate problems are constructed to make the primal problem explicit. To solve the approximate problems, genetic algorithm (GA) is utilized to optimize discrete variables, and when calculating individual fitness values in GA, a second-level approximate problem only involving retained continuous variables is built to optimize continuous variables. The solution to the second-level approximate problem can be easily obtained with dual methods. Structural analyses are only needed before improving the branched approximate functions in the iteration cycles. The method aims at optimal design of discrete structures consisting of bars, beams, plates, or other components. Numerical examples are given to illustrate its effectiveness, including frame topology optimization, layout optimization of stiffeners modeled with beams or shells, concurrent layout optimization of beam and shell components, and an application in a microsatellite structure. Optimization results show that the number of structural analyses is dramatically decreased when compared with pure GA while even comparable to pure sizing optimization.     

基于弱变异准则的测试用例约简方法

针对为数较多的测试用例增加了回归测试成本的问题，提出一种基于弱变异准则的测试用例约简方法。首先，基于弱变异准则获得测试用例和变异分支关系矩阵；然后，重复约简4种无效测试需求和子集测试用例；最后，结合人工鱼群算法选择当前最优测试用例，并且交替执行简化和测试用例选择操作直至覆盖所有测试需求。该方法针对6个经典程序与贪心算法和HGS算法相比，基于弱变异准则并且不改变或稍微改变变异评分的条件下，约简率分别提高了73.4%和8.2%，且耗时分别降低了25.3%和56.1%。实验结果表明，所提方法在回归测试中可有效约简测试用例，降低测试代价。     

折臂式随车起重机转台的拓扑优化设计

为了使折臂式随车起重机转台在最大应力不超过材料许用应力的前提下实现轻量化设计的目的,通过ADAMS软件仿真确定其极限工况,对转台进行静力学分析及拓扑优化。通过拓扑优化得到了理想的材料分布。基于优化结果调整转台结构,并对改进后的转台进行静力学分析。结果表明,优化后的转台能够满足实际的使用需求。同时,转台质量降低了12%,证明了优化设计的有效性和可行性,并为折臂式随车起重机的相关设计提供了一定的借鉴。