Exploring the Cold-Adaptation Mechanism of Serine Hydroxymethyltransferase by Comparative Molecular Dynamics Simulations

Cold-adapted enzymes feature a lower thermostability and higher catalytic activity compared to their warm-active homologues, which are considered as a consequence of increased flexibility of their molecular structures. The complexity of the (thermo)stability-flexibility-activity relationship makes it difficult to define the strategies and formulate a general theory for enzyme cold adaptation. Here, the psychrophilic serine hydroxymethyltransferase (pSHMT) from Psychromonas ingrahamii and its mesophilic counterpart, mSHMT from Escherichia coli, were subjected to μs-scale multiple-replica molecular dynamics (MD) simulations to explore the cold-adaptation mechanism of the dimeric SHMT. The comparative analyses of MD trajectories reveal that pSHMT exhibits larger structural fluctuations and inter-monomer positional movements, a higher global flexibility, and considerably enhanced local flexibility involving the surface loops and active sites. The largest-amplitude motion mode of pSHMT describes the trends of inter-monomer dissociation and enlargement of the active-site cavity, whereas that of mSHMT characterizes the opposite trends. Based on the comparison of the calculated structural parameters and constructed free energy landscapes (FELs) between the two enzymes, we discuss in-depth the physicochemical principles underlying the stability-flexibility-activity relationships and conclude that (i) pSHMT adopts the global-flexibility mechanism to adapt to the cold environment and, (ii) optimizing the protein-solvent interactions and loosening the inter-monomer association are the main strategies for pSHMT to enhance its flexibility.     

Design,simulation, elaboration and luminescence of Tb3+-doped Ba0.84Gd0.16F2.16 fluoroaluminosilicate scintillating glass ceramics

Extensive researches on scintillators have been executed to satisfy the excellent radiation detection materials in broad applications. However, practical application of conventional scintillators is limited due to the limitations of high cost, time-consuming fabrication process and insufficient radioluminescence. Herein, high density precursor glass doped with Tb³⁺ was designed to absorb X-ray efficiently and produce green emission. Molecular dynamics simulation was used to simulate the phase separation process in melting process. Then, Tb³⁺-doped Ba_0.84Gd_0.16F_2.16 glass ceramics (GCs) with excellent structural and optical properties were elaborated by melt quenching technic and further heat treating. Their structural properties, photoluminescence (PL) and X-ray excited luminescence (XEL) were explored detailedly. The internal quantum efficiency of PL is 64 % in GCs. The XEL intensity is 192 % of that of Bi₄Ge₃O₁₂ (BGO) commercial scintillator. Our results suggest that Ba_0.84Gd_0.16F_2.16:Tb³⁺ GCs might have potential application in X-ray detection.     

基于WebGL的3D立库可视化系统设计与实现

针对当前扩大化和普及化的仓储物流,提出了一种3D自动化立体仓库可视化系统的实现方案,用以解决仓储系统中遇到的数据不直观的问题。该系统采用JavaScript编程语言,以Three.js引擎为基础,构建了基于WebGL的三维自动化立体仓库的可视化系统,该系统能有效直观的进行仓储管理,适合现代化仓储企业的管理需求。     

Numerical Simulation of Sterilization Processes for Shear‐Thinning Food in Taylor‐Couette Flow Systems

The performance of the Taylor‐Couette flow apparatus as a heat sterilizer is numerically investigated. The destruction of Clostridium botulinum and thiamine (vitamin B1) was selected as model reaction. When Taylor vortices were formed in the annular space, the heat transfer significantly enhanced as compared to the case without vortex flow. As a result, the equivalent lethality calculated from the temperature field increased, which is regarded as a quantum leap. Conversely, the improvement of heat transfer induced destruction of thiamine. These results suggest that there is a trade‐off relationship between the enhancement of heat transfer and the avoidance of thermal destruction of nutritional components. In conclusion, the Taylor‐Couette flow sterilizer has the potential for process intensification in heat sterilization processes.     

LBM investigation of a Cu-water nanofluid over various configurations of pipes in the mixed convection flow

Increasing the heat capacity of heat exchangers is a crucial need for modern devices. The thermal conductivity of the usual fluids and the Nusselt (Nu) number of flows containing such fluids are two bottlenecks in the way of increasing heat delivery in the heat exchangers. For this reason, nanofluids have been introduced. The effect of utilizing a Cu-water nanofluid as a coolant of two hot pipes in a square cavity is investigated numerically with a two-component lattice Boltzmann method. The volume fraction of nanoparticles is assumed to be constant (0.03) while the Richardson (Ri) number varies from 0.02 to 20. Results show that the effectiveness of nanoparticles is better observed in the natural convection mode. However, sedimentation is also very probable at high Ri numbers, which significantly reduces the effectiveness of the nanoparticles. Configurations which produce a natural convection stream similar to the forced convection one as well as the configurations with high spacing and hence, low heat stream interactions, are the best choices for a uniform heat rate from the pipes.     

Effect of Operating Parameters on Gas‐Solid Hydrodynamics and Heat Transfer in a Spouted Bed

Through a combined computational fluid dynamics and discrete element method approach, the effect of the operating parameters on the hydrodynamics and heat‐transfer properties of gas‐solid two‐phase flows in a spouted bed are extensively investigated. Considering the high velocity in the fountain region, gas turbulence is resolved by employing the large‐eddy simulation. The rolling friction model is adopted for more precise predictions of solid behavior near the wall. Subsequently, the gas‐solid flow patterns, gas‐solid velocities, and temperature evolution are investigated. Moreover, different operating conditions and geometry configurations are evaluated with respect to heat‐transfer performance. The results provide a fundamental understanding of heat‐transfer mechanisms in spouted beds.     

钢制导热油烘缸的数值模拟与结构优化

针对钢制导热油烘缸在工作时出现工作表面温度分布不均匀、温差大等情况，采用三维建模和模拟仿真方法对钢制导热油烘缸的结构进行优化。本研究主要从3个方面对钢制导热油烘缸进行结构改进，分别是改变循环油路通道数量，改变进油槽与出油槽上孔的排列方式，改变循环油路的结构。研究结果表明，相对其他烘缸结构，具有循环油路通道数量为20个、进油槽与出油槽上孔为单排排列、循环油路两两相通的钢制导热油烘缸的性能更好，可以达到工作表面温度分布均匀、温差控制在±5℃以内的目的。     

高层建筑中上下相邻双层大跨度钢桁架施工技术

介绍了上海前滩10-01地块(办公及住宅)高层建筑上下相邻双层大跨度钢桁架施工技术。结合项目桁架结构特点,分析讨论了双层桁架的支撑措施布设及安装过程中的注意要点,解决了±0m楼板不能满足双层桁架荷载要求的问题,提出了待下层桁架支撑卸载后,利用下层桁架布设上层桁架支撑,完成上层桁架安装的方案。同时通过有限元计算分析,对桁架施工过程进行计算模拟,研究施工过程的结构位形及内力,保证施工质量与安全。     

Advances in the in vitro digestion and fermentation of polysaccharides

In vitro digestion models are widely used to study the structural changes, digestion and release of food components under simulated gastrointestinal conditions. As compared to the in vivo digestion tests, the in vitro digestion reflects the digestion and utilisation of food after ingestion and has the advantages of being time consuming, inexpensive, reproducible and free from moral and ethical restrictions. This study reviewed the current research studies on the in vitro simulated digestion of polysaccharides conducted in the last 5 years and focused on the oral, gastric and intestinal digestion models, with the aim of providing a basis for the further testing of changes in the content, structure and active ingredients of polysaccharides before and after digestion.     

Contribution of metal vapor mass at periphery part of pulsed arc to electromagnetic force in weld pool

The arc welding has been used in various welding methods because it is inexpensive and high in strength after welding. However, it is a problem that accidents such as collapse of the bridge occur because of the welding defects. The welding of low cost and high productivity is required without the welding defects. The pulsed TIG welding is inexpensive and capable of high‐quality welding. The electromagnetic force contributing to penetration changes because the transient response of arc temperature and iron vapor generated from anode occurs. However, the analysis of pulsed TIG welding with metal vapor has been elucidated only metal vapor concentration near anode with transient phenomenon and heat flux. Thus, the theoretical elucidation of penetration depth with control factor has not been researched. In this paper, the contribution of metal vapor mass at the periphery part of pulsed arc to the electromagnetic force in the weld pool is elucidated. As a result, the iron vapor mass at periphery part decreased with increasing the frequency. The iron vapor was stagnated at axial center within one cycle. The electromagnetic force to the penetration depth direction in weld pool increased at axial center. Therefore, the metal vapor mass at periphery part plays an important role for the electromagnetic force increment at axial center.