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1.
《Ceramics International》2021,47(19):27386-27394
In order to control the pore characteristics and macroscopical performance of porous ceramics, roles of the freeze casting parameters are the key points. Herein, aligned dendritic porous SiC was fabricated by freeze casting of PCS-camphene solutions with different solid loading, freeze front velocity, temperature gradient, and freezing temperature. Influence of these parameters on the microstructure and compressive strength of porous SiC was investigated. With increasing the PCS content, freeze temperature, freeze front velocity or temperature gradient, degree of undercooling of the camphene was increased, resulting in the formation of smaller pore size, decreased porosity and increased compressive strength. Compared to variables of freeze temperature and temperature gradient, increased freeze front velocity was more efficiency in improving the compressive strength of porous SiC, owing to the formation of smaller pore size and longer secondary dendritic crystals. Promising micron-sized porous SiC with high porosity (79.93 vol%) and satisfactory strength (15.84 MPa) was achieved for 10% PCS-camphene solution under optimized freezing conditions.  相似文献   
2.
Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. In the present study, a ligand-based pharmacophore model was generated from a dataset of well-known active small molecule Hpse inhibitors which were observed to display favorable PK properties. The compounds from the InterBioScreen database of natural (69,034) and synthetic (195,469) molecules were first filtered for their drug-likeness and the pharmacophore model was used to screen the drug-like database. The compounds acquired from screening were subjected to molecular docking with Heparanase, where two molecules used in pharmacophore generation were used as reference. From the docking analysis, 33 compounds displayed higher docking scores than the reference and favorable interactions with the catalytic residues. Complex interactions were further evaluated by molecular dynamics simulations to assess their stability over a period of 50 ns. Furthermore, the binding free energies of the 33 compounds revealed 2 natural and 2 synthetic compounds, with better binding affinities than reference molecules, and were, therefore, deemed as hits. The hit compounds presented from this in silico investigation could act as potent Heparanase inhibitors and further serve as lead scaffolds to develop compounds targeting Heparanase upregulation in cancer.  相似文献   
3.
Perfluorosulfonic acid ionomer membranes have been widely used as proton conducting membranes in various electrochemical processes such as polymer electrolyte fuel cells and water electrolysis. While their thermal stability has been studied by thermogravimetry and analysis of low molecular weight products, their decomposition mechanism is little understood. In this study a newly developed methodology of thermal desorption and pyrolysis in combination with direct analysis in real time mass spectrometry is applied for Nafion membrane. An ambient ionization source and a high-resolution time-of-flight mass spectrometer enabled unambiguous assignment of gaseous products. Thermal decomposition is initiated by side chain detachment above 350°C, which leaves carbonyls on the main chain at the locations of the side chains. Perfluoroalkanes are released above 400°C by main chain scission and their further decomposition products dominate above 500 °C. DFT calculation of reaction energies and barrier heights of model compounds support proposed decomposition reactions.  相似文献   
4.
《Ceramics International》2021,47(19):27351-27360
A series of xPbO–(45-x)CuO–55B2O3 glasses (5 ≤ x ≥ 40 mol %) were prepared by the melt-quenching technique. The X-ray diffraction (XRD) patterns of the prepared glasses are found to have amorphous structure. An extensive ultrasonic study has been made to explore the structural role of PbO and CuO in the borate network. Various elastic properties were calculated from the measured data of density and ultrasonic velocity. Ultrasonic velocity and elastic moduli revealed broad humps at about 20 mol % PbO, which are attributed to the borate anomaly. Below 20 mol % PbO, all Pb2+ ions are considered to be entering the borate network as a glass modifier. This results in the transforms the borate network from an open structure to a denser three-dimensional structure due to BO3 → BO4 conversion. Beyond 20 mol, addition of PbO results in the formation of metaborate, pyroborate, and orthoborate units with NBOs. This weakness the glass structure and decrease both ultrasonic velocity and elastic moduli. The elastic properties were predicted and quantitatively analyzed by taking into account the effect of boron coordination number on the compositional and structural parameters involved in Makishima–Mackenzie's theory, ring deformation model and bond compression model. An excellent agreement between the computed theoretical and experimental elastic moduli, micro-harness and Poisson's ratio was achieved for majority of samples.  相似文献   
5.
我公司使用的硫化机采用氮气定型,二次水硫化的工艺。由于特种工程胎胎体偏厚且大,成型机都比较大,生产过程中的帘布筒、钢丝、胎侧等部件都比较重且大。成型胎面使用胎面缠绕机缠绕,所以整个生产过程难度较大。特种工程胎硫化外胎的主要质量问题有:胎面皮泡、胎侧缺胶、胎侧泡、胎肩侧皮泡、子口内侧露线、子口缺胶、胎肚内缺(窝气)、胎肚露线、胎肚皮泡、胎肚串泡、子口支边、胎冠支边、子口鼓包、外胎花缺等。通过对特种工程胎硫化外胎质量缺陷原因分析,找到相应的解决措施,从而减少硫化外胎质量缺陷。  相似文献   
6.
With liquefied natural gas becoming increasingly prevalent as a flexible source of energy, the design and optimization of industrial refrigeration cycles becomes even more important. In this article, we propose an integrated surrogate modeling and optimization framework to model and optimize the complex CryoMan Cascade refrigeration cycle. Dimensionality reduction techniques are used to reduce the large number of process decision variables which are subsequently supplied to an array of Gaussian processes, modeling both the process objective as well as feasibility constraints. Through iterative resampling of the rigorous model, this data-driven surrogate is continually refined and subsequently optimized. This approach was not only able to improve on the results of directly optimizing the process flow sheet but also located the set of optimal operating conditions in only 2 h as opposed to the original 3 weeks, facilitating its use in the operational optimization and enhanced process design of large-scale industrial chemical systems.  相似文献   
7.
The effect of an external electric field on laser-generated plasma has been studied. It is observed that the laser-generated plasma can be used for the ignition of a spark in the presence of a low voltage external electric field. An eight-fold emission intensity enhancement in Cu Ⅰ spectral lines are measured as compared to the signal intensity in the absence of an external electric field.The plasma parameters remain the same initially, up to a few microseconds after the generation of plasma, and this feature makes it more interesting for the quantitative analysis of any sample using laser induced breakdown spectroscopy(LIBS). In the presence of an external electric field,fluctuations(contraction and expansion) in the laser-generated plasma are observed which increase the plasma decay time and consequently result in enhanced signal intensity.  相似文献   
8.
根据某核电厂址的现场示踪试验采样结果,结合网格自适应直接搜索算法(MADS),比较了基于单次采样平均、单次释放平均、单次采样一次优化以及单次释放一次优化4种数据处理方法对大气扩散参数结果的影响。研究结果表明,应用该优化方法获得的计算扩散因子与测量结果总体上很相近,结果可信且能够反映厂址的大气扩散参数环境特征。基于单次采样的数据处理方法的结果可信度不如基于单次释放的数据处理结果。在基于单次释放数据的处理方法中,单次释放平均和单次释放一次优化的结果相近,优化结果均较为可信,可根据厂址其他环境特征或者从弥散结果保守性方面进行选择。  相似文献   
9.
Different aspects of the reciprocal regulatory influence on the development of gonadotropin-releasing hormone (GnRH)-producing- and immune systems in the perinatal ontogenesis and their functioning in adults in normal and pathological conditions are discussed. The influence of GnRH on the development of the immune system, on the one hand, and the influence of proinflammatory cytokines on the development of the hypothalamic-pituitary-gonadal system, on the other hand, and their functioning in adult offspring are analyzed. We have focused on the effects of GnRH on the formation and functional activity of the thymus, as the central organ of the immune system, in the perinatal period. The main mechanisms of reciprocal regulation of these systems are discussed. The reproductive health of an individual is programmed by the establishment and development of physiological systems during critical periods. Regulatory epigenetic mechanisms of development are not strictly genetically controlled. These processes are characterized by a high sensitivity to various regulatory factors, which provides possible corrections for disorders.  相似文献   
10.
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.  相似文献   
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