核电厂智能化SAMG软件框架研究与应用

研发了一种核电厂智能化严重事故管理导则(SAMG)软件框架,描述了智能化SAMG软件系统在插拔式软件扩展架构方面和智能文档驱动方面的关键技术,并将该软件框架应用于方家山核电厂智能化严重事故管理导则系统.结果表明,该软件框架能够通过对SAMG数据资源和界面程序库的插拔式配置,快速实现核电厂SAMG智能化,并提供功能丰富的智能文档使用界面.     

Off-Target-Based Design of Selective HIV-1 PROTEASE Inhibitors

The approval of the first HIV-1 protease inhibitors (HIV-1 PRIs) marked a fundamental step in the control of AIDS, and this class of agents still represents the mainstay therapy for this illness. Despite the undisputed benefits, the necessary lifelong treatment led to numerous severe side-effects (metabolic syndrome, hepatotoxicity, diabetes, etc.). The HIV-1 PRIs are capable of interacting with “secondary” targets (off-targets) characterized by different biological activities from that of HIV-1 protease. In this scenario, the in-silico techniques undoubtedly contributed to the design of new small molecules with well-fitting selectivity against the main target, analyzing possible undesirable interactions that are already in the early stages of the research process. The present work is focused on a new mixed-hierarchical, ligand-structure-based protocol, which is centered on an on/off-target approach, to identify the new selective inhibitors of HIV-1 PR. The use of the well-established, ligand-based tools available in the DRUDIT web platform, in combination with a conventional, structure-based molecular docking process, permitted to fast screen a large database of active molecules and to select a set of structure with optimal on/off-target profiles. Therefore, the method exposed herein, could represent a reliable help in the research of new selective targeted small molecules, permitting to design new agents without undesirable interactions.     

基于傅里叶描述子的示功图诊断方法研究

提出了基于傅里叶描述子提取轮廓线特征的示功图故障诊断方法。利用八邻域搜索和形态学方法提取示功图轮廓线,在此基础上计算轮廓线边界点序列的归一化傅里叶描述子,保证了图像对于旋转、缩放和平移的不变性,并将其作为特征量输入到距离分类器中,从而实现故障智能诊断。实验结果表明,该方法可以有效地识别出示功图的不同故障类型。     

An Overview of Computer-aided Molecular and Process Design

Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi-scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation-oriented optimization framework leads to large-scale mixed-integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state-of-the-art in the field of computer-aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research.     

Hydrogen-bonding. Part 22. Characterization of soybean oil and prediction of activity coefficients in soybean oil from inverse gas chromatographic data

Previously reported results on twenty-two gaseous compounds with soybean oil as the stationary gas chromatographic phase have been used to characterize soybean oil in terms of dipolarity/polarizability, hydrogen-bond basicity and lipophilicity. The solubility of these gases in soybean oil has been factored into components that show exactly the compound-soybean oil interactions that favor solubility. The same equation used to obtain this information also can be used to predict the gas chromatographic specific retention volume and then the weight-fraction activity coefficient for numerous other compounds on soybean oil, thus leading to predictions of the solubility behavior of these compounds as bulk liquids with soybean oil.     

Synthesis and characterization of Sb-doped SnO2 with high near-infrared shielding property for energy-efficient windows by a facile dual-titration co-precipitation method

Sb-doped SnO₂ (ATO) powders were favorably synthesized using a dual-titration co-precipitation method for the application of energy-efficient windows. A dual-titration co-precipitation method can effectively inhibit the aggregation of primary nanoparticles, which is conducive to prepare stable dispersion applied to glazing materials for blocking part of solar radiation. Various annealing temperatures, doping molar ratios and ethanol content of precursor solution were used to investigate the influence on the morphology and phase composition of the as-synthesized ATO powders. The results illustrated that the reasonable reaction conditions to prepare ATO powders with near-infrared shielding property should be: the doping molar ratio of 10%, the content of ethanol in precursor solution of 100% and the annealing temperature of 1000 °C. Besides, ATO primary nanoparticles were gained ranging from 45 to 55 nm with a low aggregated degree. The ATO coating prepared by the ATO dispersion with 20 wt% demonstrated the optimal selective transmitted spectra, which simultaneously achieved the average visible transmittance of 80.15% but average near-infrared transmittance of 23.31%. In addition, a simulated experiment demonstrated that ATO coated glass exhibited a better near-infrared shielding property than ITO (Sn-doped In₂O₃) coated glass.     

橡胶结构和性能的关系

从橡胶结构的角度,介绍和讨论了橡胶大分子的化学组成、分子量、分子量分布、集聚状况和外界条件对橡胶性能的影响。     

Development and Validation of a Pharmacophore‐Based QSAR Model for the Prediction of CNS Activity

A QSAR model for the prediction of CNS activity was developed and validated based on data from an in‐house database of “drug‐like” compounds. The model has demonstrated its applicability for novel chemical structures and its usefulness for the design of CNS‐focused compound libraries.