铸造工艺仿真设计前处理及过程处理应用技术

以应用ProCAST和MAGMAsoft 2款软件为例，针对铸造工艺仿真设计前处理和过程处理每个环节的主要内容与使用方法进行了较为详细地归纳、分析和总结。提出了处理过程的技术路线，并系统地介绍了每项应用内容的操作平台与使用步骤，从而为高效地应用铸造工艺仿真设计提供理论和技术支持。     

循环作用对马蹄寺石窟群岩体性能的影响

马蹄寺石窟群地处河西走廊中部,气候条件十分恶劣。由于常年受到温度、湿度、酸碱盐等作用的影响,石窟岩体性能出现了不同程度的劣化现象。通过开展室内模拟试验,研究以上多种恶劣环境的循环作用对于岩体抗压强度、波速、质量的影响规律,同时使用X射线衍射仪(X-ray diffraction,XRD)、X射线荧光光谱(X-ray fluorescence,XRF)和扫描电子显微镜(scanning electron microscope,SEM)对循环作用过程中样品的矿物组分、元素含量和微观形貌进行分析研究。研究结果表明,循环作用使样品中的长石类矿物和方解石含量降低,黏土类矿物含量增加,胶结程度下降,孔隙逐渐发展成为横向微裂隙,导致样品的性能出现不同程度的劣化现象。循环作用对岩体性能的影响程度从大到小依次为冻融循环、耐盐循环、耐碱循环、耐酸循环和温湿循环。     

Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP

The serine protease, DegP exhibits proteolytic and chaperone activities, essential for cellular protein quality control and normal cell development in eukaryotes. The P. falciparum DegP is essential for the parasite survival and required to combat the oscillating thermal stress conditions during the infection, protein quality checks and protein homeostasis in the extra-cytoplasmic compartments, thereby establishing it as a potential target for drug development against malaria. Previous studies have shown that diisopropyl fluorophosphate (DFP) and the peptide SPMFKGV inhibit E. coli DegP protease activity. To identify novel potential inhibitors specific to PfDegP allosteric and the catalytic binding sites, we performed a high throughput in silico screening using Malaria Box, Pathogen Box, Maybridge library, ChEMBL library and the library of FDA approved compounds. The screening helped identify five best binders that showed high affinity to PfDegP allosteric (T0873, T2823, T2801, {"type":"entrez-protein","attrs":{"text":"RJC02337","term_id":"1480409465","term_text":"RJC02337"}}RJC02337, CD00811) and the catalytic binding site (T0078L, T1524, T2328, BTB11534 and 552691). Further, molecular dynamics simulation analysis revealed {"type":"entrez-protein","attrs":{"text":"RJC02337","term_id":"1480409465","term_text":"RJC02337"}}RJC02337, BTB11534 as the best hits forming a stable complex. WaterMap and electrostatic complementarity were used to evaluate the novel bio-isosteric chemotypes of {"type":"entrez-protein","attrs":{"text":"RJC02337","term_id":"1480409465","term_text":"RJC02337"}}RJC02337, that led to the identification of 231 chemotypes that exhibited better binding affinity. Further analysis of the top 5 chemotypes, based on better binding affinity, revealed that the addition of electron donors like nitrogen and sulphur to the side chains of butanoate group are more favoured than the backbone of butanoate group. In a nutshell, the present study helps identify novel, potent and Plasmodium specific inhibitors, using high throughput in silico screening and bio-isosteric replacement, which may be experimentally validated.     

A Layer-Stripping Method for 3D Near-Surface Velocity Model Building Using Seismic First-Arrival Times

In order to improve the efficiency of 3D near-surface velocity model building, we develop a layer-stripping method using seismic first-arrival times. The velocity model within a Common Mid-Point (CMP) ...     

“二三结合”开发模式渗流特征研究

L油田B区块开展"二三结合"实验区,"二三结合"开发模式渗流特征对区块的合理高效开发具有重要意义。为了明确其渗流特征,利用油藏数值模拟软件Eclipse建立代表意义的油藏数值模型,研究区块"二三结合"开发模式下原射孔层和补孔层的渗流特征,分析了"二三结合"开发模式下,不同开发阶段综合含水率、采出程度、井底压力、地层压力及含水饱和度的变化特征。研究表明,"二三结合"开发模式先通过水驱开发挖潜原射孔层剩余油,提高厚油层顶部剩余油的采出程度,再通过聚合物驱进一步提高开发效果,通过水驱与聚驱的综合作用,最终得到较好的开发效果。     

唐代试律诗诗题用典与唐代祥瑞尚奇文化

唐代试律诗诗题对有关祥瑞及灵异之类典故的大量选用,不但体现了唐代统治者借祥瑞文化维护自身统治的治国策略,也表明了尚奇之风在唐代的盛行。     

四-对羟基苯基卟啉的自组装及光电特性

利用X射线光电子能谱(XPS)测试5,10,15,20-四-(对羟基苯基)卟啉单体和5,10,15,20-四-(对羟基苯基)卟啉自组装二聚体,并通过化学模拟得到卟啉自组装二聚体分子的最优构象.结果表明:两种卟啉化合物中氧原子的类型不同;在单体卟啉中未检测到瞬态表面光电压信号,卟啉自组装二聚体表现出较好的瞬态表面光伏特性;卟啉自组装二聚体的光限幅性质优于卟啉1单体.     

What is the form of muscimol from fly agaric mushroom (Amanita muscaria) in water? An insight from NMR experiment supported by molecular modeling

The biologically active alkaloid muscimol is present in fly agaric mushroom (Amanita muscaria), and its structure and action is related to human neurotransmitter _γ-aminobutyric acid (GABA). The current study reports on determination of muscimol form present in water solution using multinuclear ¹H and ¹³C nuclear magnetic resonance (NMR) experiments supported by density functional theory molecular modeling. The structures of three forms of free muscimol molecule both in the gas phase and in the presence of water solvent, modeled by polarized continuous model, and nuclear magnetic isotropic shieldings, the corresponding chemical shifts, and indirect spin–spin coupling constants were calculated. Several J-couplings observed in proton and carbon NMR spectra, not available before, are reported. The obtained experimental spectra, supported by theoretical calculations, favor the zwitterion form of muscimol in water. This structure differs from NH isomer, previously determined in dimethyl sulfoxide (DMSO) solution. In addition, positions of signals C3 and C5 are reversed in both solvents.     

Time-dependent Ginzburg–Landau equations for multi-gap superconductors

We numerically solve the time-dependent Ginzburg–Landau equations for two-gap superconductors using the finite-element technique. The real-time simulation shows that at low magnetic field, the vortices in small-size samples tend to form clusters or other disorder structures. When the sample size is large, stripes appear in the pattern. These results are in good agreement with the previous experimental observations of the intriguing anomalous vortex pattern, providing a reliable theoretical basis for the future applications of multi-gap superconductors.