2-Phenyloxazole-4-carboxamide as a Scaffold for Selective Inhibition of Human Monoamine Oxidase B

A series of 2-phenyloxazoles bearing an amide group at position 4 were designed and synthesized for evaluation as potential inhibitors of human recombinant monoamine oxidases (hrMAOs). Results of kinetics experiments demonstrated that all compounds behave as competitive MAO inhibitors, with good selectivity toward the MAO-B isoform. The most potent and selective derivatives are characterized by inhibition constant (K_i) values in the sub-micromolar range and a good selectivity index (K_{i MAO-A}/K_{i MAO-B}>50). Some derivatives were also found to be able to inhibit MAO activity in nerve growth factor (NGF)-differentiated PC12 cells, taken as a model of neuronal cells. In particular, 2-(2-hydroxyphenyl)-N-phenyloxazole-4-carboxamide (compound 4 a ) may be a promising new scaffold, exerting the highest selectivity and inhibitory effect toward MAOs in NGF-differentiated PC12 cell lysates, without compromising cell viability. Molecular docking analysis allowed a rationalization of the experimentally observed binding affinity and selectivity.     

X射线干涉光刻光束线关键光学元件热-结构耦合分析

为了保证上海光源X射线干涉光刻光束线的稳定性,减小热变形对实验结果的影响,对X射线干涉光刻光束线的3个关键光学元件——偏转镜、聚焦镜和精密四刀狭缝进行热-结构耦合分析。首先,计算偏转镜、聚焦镜和精密四刀狭缝所承载的功率密度;然后,建立其有限元模型;最后,获得光学元件的温度场和热变形的结果。结果表明,偏转镜和聚焦镜采用间接水冷方式可有效抑制热变形,冷却后的最大面形误差分别为7.2μrad和9.2μrad。精密四刀狭缝未冷却时,刀片组件温度介于271.56~273.27℃,刀口热变形为0.19 mm,直线导轨热变形为0.08 mm;经过铜辫子冷却后,刀片组件温度降至22.24~23.94℃,刀口热变形降至0.2μm,直线导轨热变形降至0.1μm;采用影像法和接触探头法测试后,刀口直线度、平行度和重复精度均满足技术要求。偏转镜、聚焦镜和精密四刀狭缝的热变形通过间接水冷和铜辫子的冷却方式可以得到很大程度的抑制,进而保证光斑质量。     

KJS-Y系列矿用水动力降尘器的改进设计

针对当前KJS-Y系列降尘器效率低的问题,通过调整叶轮轴向间隙与径向间隙参数,分别对不同安装参数的降尘器进行数值模拟,通过数值模拟分析特定截面压力分布情况,确定了叶轮最佳安装参数,大大提高了降尘器的工作效率,同时降低了设计成本。     

Coupling in situ experiments and modeling – Opportunities for data fusion,machine learning,and discovery of emergent behavior

This paper reviews recent studies, that not only includes both experiments and modeling components, but celebrates a close coupling between these techniques, in order to provide insights into the plasticity and failure of polycrystalline metals. Examples are provided of studies across multiple-scales, including, but not limited to, density functional theory combined with atom probe tomography, molecular dynamics combined with in situ transmission electron miscopy, discrete dislocation dynamics combined with nanopillars experiments, crystal plasticity combined with digital image correlation, and crystal plasticity combined with in situ high energy X-ray diffraction. The close synergy between in situ experiments and modeling provides new opportunities for model calibration, verification, and validation, by providing direct means of comparison, thus removing aspects of epistemic uncertainty in the approach. Further, data fusion between in situ experimental and model-based data, along with data driven approaches, provides a paradigm shift for determining the emergent behavior of deformation and failure, which is the foundation that underpins the mechanical behavior of polycrystalline materials.     

Three‐dimensional color prediction modeling of single‐ and double‐layered woven fabrics

In this research, the three‐dimensional structural and colorimetric modeling of three‐dimensional woven fabrics was conducted for accurate color predictions. One‐hundred forty single‐ and double‐layered woven samples in a wide range of colors were produced. With the consideration of their three‐dimensional structural parameters, three‐dimensional color prediction models, K/S‐, R‐, and L*a*b*‐based models, were developed through the optimization of previous two‐dimensional models which have been reported to be the three most accurate models for single‐layered woven structures. The accuracy of the new three‐dimensional models was evaluated by calculating the color differences ΔL*, ΔC*, Δh°, and ΔE_CMC(2:1) between the measured and the predicted colors of the samples, and then the error values were compared to those of the two‐dimensional models. As a result, there has been an overall improvement in color predictions of all models with a decrease in ΔE_CMC(2:1) from 10.30 to 5.25 units on average after the three‐dimensional modeling.     

上水口环形吹氩对中间包内渣眼形成的影响

 中间包上水口环形吹氩可以在塞棒周围形成清洗钢液的环形气幕，同时部分氩气泡随钢液进入上水口内，可以减少非金属夹杂物在水口内壁的黏附，起到防止水口堵塞的作用。然而，不合理的吹氩量会导致中间包内液面渣层受过强的气液羽流冲击而形成渣眼，使得钢液裸露并发生二次氧化，严重影响铸坯质量。采用标准 k ε 湍流模型研究中间包内流体流动，采用DPM模型和VOF模型耦合方法，研究上水口环形吹氩条件下渣眼的形成及演化规律。结果表明，上水口环形吹氩在塞棒周围形成较强的上升流，塞棒上部邻近区域存在多个涡流区；在钢液涡流的影响下，中间包液渣下层远离塞棒区域，上层向塞棒区域迁移；随着吹氩量的增大，平均湍动能增大，塞棒附近钢液速度逐渐增大，钢渣界面钢液速度先增大后减小，渣眼边缘钢液速度先增大后减小然后再增大，速度与垂直方向夹角逐渐减小；增大吹氩量，中间包熔池液面形成以塞棒为中心的渣眼，渣眼面积逐渐增大。试验条件下不产生渣眼的临界吹氩量为4.2 L/min，对应的钢渣界面最大速度为0.247 m/s，与垂直方向夹角为70°。     

重轨矫直速度对矫后残余应力的影响分析

针对矫直速度对重轨矫后残余应力的影响进行研究,利用Pro/E建立60kg·m-1重轨九辊水平矫直模型,采用ANSYS Workbench对重轨矫直过程进行有限元数值模拟,通过现场矫直规程对采用现场矫直速度以及假定矫直速度得到的重轨矫后残余应力进行分析比较,得出了在其余条件不变的情况下重轨的矫直速度在1.4~1.6m·s-1的范围内其轨底矫后纵向残余拉应力小于250MPa,且残余应力分布合理,满足矫直要求,相比于现场采用的1.2m·s-1的矫直速度其生产效率最大能够提高16.7%~33.3%。     

Study of MW-scale biogas-fed SOFC-WGS-TSA-PEMFC hybrid power technology as distributed energy system: Thermodynamic,exergetic and thermo-economic evaluation

Advanced biogas power generation technology has been attracting attentions, which contributes to the waste disposal and the mitigation of greenhouse gas emissions. This work proposes and models a novel biogas-fed hybrid power generation system consisting of solid oxide fuel cell, water gas shift reaction, thermal swing adsorption and proton exchange membrane fuel cell (SOFC-WGS-TSA-PEMFC). The thermodynamic, exergetic, and thermo-economic analyses of this hybrid system for power generation were conducted to comprehensively evaluate its performance. It was found that the novel biogas-fed hybrid system has a gross energy conversion efficiency of 68.63% and exergy efficiency of 65.36%, indicating high efficiency for this kind of hybrid power technology. The market sensitivity analysis showed that the hybrid system also has a low sensitivity to market price fluctuation. Under the current subsidy level for the distributed biogas power plant, the levelized cost of energy can be lowered to 0.02942 $/kWh for a 1 MW scale system. Accordingly, the payback period and annual return on investment can reach 1.4 year and about 20%, respectively. These results reveal that the proposed hybrid system is promising and economically feasible as a distributed power plant, especially for the small power scale (no more than 2 MW).     

Experimental and numerical study on compressive performance of perforated brick masonry after fire exposure

This paper discusses the compressive performance of perforated brick masonry after fire exposure. Compressive strength tests of the mortar, clay perforated brick, and perforated brick masonry specimens were performed in accordance with ISO834 fire tests of different durations. The temperature distribution of the masonry materials and specimens was simulated using the finite element software ABAQUS, with the thermal parameters of masonry materials recommended by European standard Eurocode 6 and related literature. The compressive strength reduction factors of mortar and clay perforated brick exposed to different fire durations were calculated via the layered method suggested by European standard Eurocode 1. In addition, the compressive strength reduction factors after cooldown were obtained from the experimental data of the masonry materials, and by considering further reductions in the compressive strength after cooling from high temperatures. Experimental data of the masonry specimens were compared with the numerical results obtained using the reduction factors proposed in this work. The comparison revealed an overall acceptable approximation. Thus, the method presented in this paper can be used to evaluate the residual capacity of masonry structures after fire.