In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila,Persephonella marina,Thermosulfidibacter takaii,and Thermus thermophilus

Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO₂ sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO₂ binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn²⁺. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO₂ sequestration agents.     

Brönsted方程动力学模型研究ZSM-5催化乙烯齐聚及芳构化活性和酸强度分布之间的定量关系

乙烯催化齐聚和芳构化是烯烃高值化和合成液体燃料的关键过程，采用NH₃-TPD谱图分析计算方法得到的探针分子脱附活化能作为催化剂的酸位点强度分布的参数，结合线性自由能理论在Br?nsted方程中引入酸强度对反应的影响因子γ作为动力学方程参数关联探针分子脱附活化能与反应活化能，明确固体酸酸强度的基准在催化动力学方程中的物理意义。建立同为MFI拓扑结构 Si /Al摩尔比为12.5、19、25、60、70的ZSM-5分子筛催化剂上不同酸强度位和乙烯齐聚及芳构化中氢转移、齐聚、芳构化各单元步骤以及对应的烷烃、低碳烯烃和芳烃产物分布的定量关系。根据拟合得到动力学参数γ可以发现不同强度的酸位点对乙烯齐聚及芳构化具有不同的作用系数。氨脱附活化能(DAE)为90 kJ·mol^-1的酸位点是氢转移反应的主要活性位点，而对于乙烯齐聚反应中主要的活性酸位点为DAE 90 kJ·mol^-1和124 kJ·mol^-1，DAE为150 kJ·mol^-1的酸位点是芳构化反应的主要活性位点。     

Comparative analysis of formaldehyde and toluene sorption on indoor floorings and consequence on Indoor Air Quality

Indoor surfaces may be adsorptive sinks with the potential to change Indoor Air Quality. To estimate this effect, the sorption parameters of formaldehyde and toluene were assessed on five floorings by an experimental method using solid-phase microextraction in an airtight emission cell. Adsorption rate constants ranged from 0.003 to 0.075 m·h⁻¹, desorption rate constants from 0.019 to 0.51 h⁻¹, and the partition coefficient from 0.005 to 3.9 m, and these parameters vary greatly from one volatile organic compound/material couple to another indicating contrasted sorption behaviors. A rubber was identified as a sink of formaldehyde characterized by a very low desorption constant close to 0. For these sorbent floorings identified, the adsorption rates of formaldehyde are from 2 to 4 times higher than those of toluene. Two models were used to evaluate the sink effects of floorings on indoor pollutant concentrations in one room from different realistic conditions. The scenarios tested came to the conclusion that the formaldehyde sorption on one rubber (identified as a sink) has a maximum contribution from 15% to 21% for the conditions of low air exchange rate. For other floorings, the sorption has a minor contribution less than or equal to 5%, regardless of the air exchange rate.     

不同工质回路热管负载功率变化下的质量流量特性

为了进一步提高回路热管仿真精度并丰富回路热管实验研究方法，本文对回路热管瞬态传质进行实验研究。使用高精度质量流量计分别对以丙酮、乙醇、丙烯为工质的回路热管进行不同负载功率下的质量流量测量研究。结果表明：启动阶段，热负载10W时，丙烯回路比丙酮回路热管启动快，且两者的温度稳定均滞后于质量流量；稳定阶段，随着热负载功率增大，不同工质的回路热管的平均质量流量均线性增长，而瞬态质量流量则持续波动，其质量流量波动幅度均呈现先减小后增大的趋势。质量流量波动幅度会受到气体工质的可压缩性与作用在毛细芯内部上的热量的共同影响。通过频谱分析发现，液相质量流量波动还会受到冷凝器两相区的影响。高热负载下，作用在毛细芯内部上的热量占主导地位，质量流量波动加剧，同时出现周期性大幅波动，且其波动频率随着热负载增大而增大。     

Longitudinal permeability determination of dual-scale fibrous materials

In this work, the longitudinal permeability of squarely packed dual-scale fiber preforms is studied theoretically. These fiber preforms are composed of aligned porous tows and the tows are tightly packed. The effective permeability is calculated as a parallel-like network of intra-tow permeability and inter-tow permeability, which are quantified by Darcy’s law and the inscribed radius between tows, respectively. The jump velocity at the interface between inter-tow fluids and porous tows is considered, as derived by substituting Beavers and Joseph’s correlation into Brinkman’s equation. We further examine the effects of intra-tow permeability on the effective permeability of the fibrous system with three interface conditions: (1) interface velocity = 0, (2) interface velocity = mean intra-tow velocity, and (3) interface velocity = jump velocity. The jump-velocity-based model is found to be closest to numerical data. The influence of the fiber volume fraction of tows on the effective permeability is also analyzed.     

蛋类礼盒包装结构的缓冲性能研究

目的研究蛋类礼盒包装结构的缓冲性能。方法以蛋类尺寸为基础,建立可发性聚乙烯(expandable polyethylene. EPE)缓冲单元结构和组合结构,进行静态仿真分析和实验验证,比较结构在形状、叠合层数、组合形式等参数变化时的载荷与位移。结果结构层数变化相同时,单元结构的极限载荷从143N增加到236 N,组合结构的极限载荷从224 N增加到476 N,均呈近线性增长。结论蛋类礼盒包装中,组合结构的承载能力优于单元结构,通过单元结构的组合,可满足不同蛋类的包装要求。     

改进Elman神经网络在短期热负荷预测中的应用

热电厂的短期热负荷预测在城市集中供暖中起着至关重要的作用,直接影响热电厂的经济效益和热能利用率。电厂的短期热负荷一般采用神经网络预测模型进行预测,而BP神经网络应用最为广泛。Elman神经网络算法在BP神经网络基础上加入了承接层,作为一步延时算子,实现记忆能力,使系统具备适应时变能力,增强系统全局稳定性。但Elman神经网络算法模型的构造依然需要大量样本的支撑,而且输入层的变量多,导致预测时间依然很长,收敛速度慢。该文在Elman神经网络预测前,进行了相关系数预处理和对样本中异常值的平均化预处理,通过数据归一化运算,使Elman神经网络输入层变量大幅减少。仿真实验表明,改进的Elman神经网络算法使预测模型快速寻优,减少预测时间的同时明显提高预测精度。     

基于SolidWorks和三坐标测量仪的螺杆转子精滚刀建模与检测方法

介绍了基于SolidWorks软件的螺杆转子精加工滚刀的一种精确建模方法和利用该模型对滚刀的关键工序进行模拟验证的方法,同时介绍了在三坐标测量仪上利用螺杆转子精滚刀模型和曲线功能对螺杆转子精滚刀齿形进行检测的方法。     

A review of topic modeling methods

Topic modeling is a popular analytical tool for evaluating data. Numerous methods of topic modeling have been developed which consider many kinds of relationships and restrictions within datasets; however, these methods are not frequently employed. Instead many researchers gravitate to Latent Dirichlet Analysis, which although flexible and adaptive, is not always suited for modeling more complex data relationships. We present different topic modeling approaches capable of dealing with correlation between topics, the changes of topics over time, as well as the ability to handle short texts such as encountered in social media or sparse text data. We also briefly review the algorithms which are used to optimize and infer parameters in topic modeling, which is essential to producing meaningful results regardless of method. We believe this review will encourage more diversity when performing topic modeling and help determine what topic modeling method best suits the user needs.     

Interactive design exploration for constrained meshes

In architectural design, surface shapes are commonly subject to geometric constraints imposed by material, fabrication or assembly. Rationalization algorithms can convert a freeform design into a form feasible for production, but often require design modifications that might not comply with the design intent. In addition, they only offer limited support for exploring alternative feasible shapes, due to the high complexity of the optimization algorithm.We address these shortcomings and present a computational framework for interactive shape exploration of discrete geometric structures in the context of freeform architectural design. Our method is formulated as a mesh optimization subject to shape constraints. Our formulation can enforce soft constraints and hard constraints at the same time, and handles equality constraints and inequality constraints in a unified way. We propose a novel numerical solver that splits the optimization into a sequence of simple subproblems that can be solved efficiently and accurately.Based on this algorithm, we develop a system that allows the user to explore designs satisfying geometric constraints. Our system offers full control over the exploration process, by providing direct access to the specification of the design space. At the same time, the complexity of the underlying optimization is hidden from the user, who communicates with the system through intuitive interfaces.