多失效模式光电系统可靠性建模分析方法北大核心CSCD

系统可靠性建模分析是开展可靠性分配、预计、故障树分析及可靠性优化设计的基础。介绍了一种光电系统可靠性建模分析方法,针对光电系统中部分分系统具有多种失效模式且各失效模式均服从指数分布的特点,依据齐次马尔科夫理论,采用马尔科夫状态转移图方法建立了产品的可靠性模型,并给出解析表达式、数值计算方法和Monte Carlo仿真方法。最后,将其应用于某机载光电系统供电回路的实例分析中。采用两种计算方法及Monte Carlo仿真方法分别进行计算,并将结果进行对比分析,证明了该方法的正确性及可行性。     

Computational Insight into Biotransformation Profiles of Organophosphorus Flame Retardants to Their Diester Metabolites by Cytochrome P450

Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites.     

Identification of Mtb GlmU Uridyltransferase Domain Inhibitors by Ligand-Based and Structure-Based Drug Design Approaches

Targeting enzymes that play a role in the biosynthesis of the bacterial cell wall has long been a strategy for antibacterial discovery. In particular, the cell wall of Mycobacterium tuberculosis (Mtb) is a complex of three layers, one of which is Peptidoglycan, an essential component providing rigidity and strength. UDP-GlcNAc, a precursor for the synthesis of peptidoglycan, is formed by GlmU, a bi-functional enzyme. Inhibiting GlmU Uridyltransferase activity has been proven to be an effective anti-bacterial, but its similarity with human enzymes has been a deterrent to drug development. To develop Mtb selective hits, the Mtb GlmU substrate binding pocket was compared with structurally similar human enzymes to identify selectivity determining factors. Substrate binding pockets and conformational changes upon substrate binding were analyzed and MD simulations with substrates were performed to quantify crucial interactions to develop critical pharmacophore features. Thereafter, two strategies were applied to propose potent and selective bacterial GlmU Uridyltransferase domain inhibitors: (i) optimization of existing inhibitors, and (ii) identification by virtual screening. The binding modes of hits identified from virtual screening and ligand growing approaches were evaluated further for their ability to retain stable contacts within the pocket during 20 ns MD simulations. Hits that are predicted to be more potent than existing inhibitors and selective against human homologues could be of great interest for rejuvenating drug discovery efforts towards targeting the Mtb cell wall for antibacterial discovery.     

Numerical investigation of the physics of rotating-detonation-engines

Rotating-detonation-engines (RDE’s) represent an alternative to the extensively studied pulse-detonation-engines (PDE’s) for obtaining propulsion from the high efficiency detonation cycle. Since it has received considerably less attention, the general flow-field and effect of parameters such as stagnation conditions and back pressure on performance are less well understood than for PDE’s. In this article we describe results from time-accurate calculations of RDE’s using algorithms that have successfully been used for PDE simulations previously. Results are obtained for stoichiometric hydrogen–air RDE’s operating at a range of stagnation pressures and back pressures. Conditions within the chamber are described as well as inlet and outlet conditions and integrated quantities such as total mass flow, force, and specific impulse. Further computations examine the role of inlet stagnation pressure and back pressure on detonation characteristics and engine performance. The pressure ratio is varied between 2.5 and 20 by varying both stagnation and back pressure to isolate controlling factors for the detonation and performance characteristics. It is found that the detonation wave height and mass flow rate are determined primarily by the stagnation pressure, whereas overall performance is closely tied to pressure ratio. Specific impulses are calculated for all cases and range from 2872 to 5511 s, and are lowest for pressure ratios below 4. The reason for performance loss is shown to be associated with the secondary shock wave structure that sets up in the expansion portion of the RDE, which strongly effects the flow at low pressure ratios. Expansion to supersonic flow behind the detonation front in RDE’s with higher pressure ratios isolate the detonation section of the RDE and thus limit the effect of back pressure on the detonation characteristics.     

Zur Berechnung von Geometriefaktoren bei der Kernstrahlungsmessung

Der Geometriefaktor von radioaktiven umschlossenen oder offenen Strahlenquellen hängt bei der Messung mittels einer Kernstrahlungsmeßsonde von der räumlichen Anordnung der Strahlenquelle zu der strahlenexponierten wirksamen Fläche des Detektors und von der Geometrie der Strahlenquelle selbst ab. Fūr punktförmige Strahler in verschiedenen Positionen, Geraden, Kreisflächen und Zylinder wurde in möglichst einheitlicher Vorgehensweise die Berechnung der Geometriefaktoren bezüglich kreisförmiger ebener Detektionsflächen vorgenommen und rechentechnisch in Form von BESM 6-Algolprogrammen realisiert. Die Berechnungsergebnisse sind untereinander konsistent und wurden möglichst durch unabhängige Verfahren oder experimentelle Werte kontrolliert. Die Rechengenauigkeit kann gemäß den vorliegenden Anforderungen frei gewählt werden.     

Sensitivity of heavy-ion-induced single event burnout in SiC MOSFET

The energy deposition and electrothermal behavior of SiC metal-oxide-semiconductor field-effect transistor(MOSFET)under heavy ion radiation are investigated based on Monte Carlo method and TCAD numerical simulation.The Monte Carlo simulation results show that the density of heavy ion-induced energy deposition is the largest in the center of the heavy ion track.The time for energy deposition in SiC is on the order of picoseconds.The TCAD is used to simulate the single event burnout(SEB)sensitivity of SiC MOSFET at four representative incident positions and four incident depths.When heavy ions strike vertically from SiC MOSFET source electrode,the SiC MOSFET has the shortest SEB time and the lowest SEB voltage with respect to direct strike from the epitaxial layer,strike from the channel,and strike from the body diode region.High current and strong electric field simultaneously appear in the local area of SiC MOSFET,resulting in excessive power dissipation,further leading to excessive high lattice temperature.The gate-source junction area and the substrate-epitaxial layer junction area are both the regions where the SiC lattice temperature first reaches the SEB critical temperature.In the SEB simulation of SiC MOSFET at different incident depths,when the incident depth does not exceed the device's epitaxial layer,the heavy-ion-induced charge deposition is not enough to make lattice temperature reach the SEB critical temperature.     

Exploring the Parallel G-Quadruplex Nucleic Acid World: A Spectroscopic and Computational Investigation on the Binding of the c-myc Oncogene NHE III1 Region by the Phytochemical Polydatin

Trans-polydatin (tPD), the 3-β-D-glucoside of the well-known nutraceutical trans-resveratrol, is a natural polyphenol with documented anti-cancer, anti-inflammatory, cardioprotective, and immunoregulatory effects. Considering the anticancer activity of tPD, in this work, we aimed to explore the binding properties of this natural compound with the G-quadruplex (G4) structure formed by the Pu22 [d(TGAGGGTGGGTAGGGTGGGTAA)] DNA sequence by exploiting CD spectroscopy and molecular docking simulations. Pu22 is a mutated and shorter analog of the G4-forming sequence known as Pu27 located in the promoter of the c-myc oncogene, whose overexpression triggers the metabolic changes responsible for cancer cells transformation. The binding of tPD with the parallel Pu22 G4 was confirmed by CD spectroscopy, which showed significant changes in the CD spectrum of the DNA and a slight thermal stabilization of the G4 structure. To gain a deeper insight into the structural features of the tPD-Pu22 complex, we performed an in silico molecular docking study, which indicated that the interaction of tPD with Pu22 G4 may involve partial end-stacking to the terminal G-quartet and H-bonding interactions between the sugar moiety of the ligand and deoxynucleotides not included in the G-tetrads. Finally, we compared the experimental CD profiles of Pu22 G4 with the corresponding theoretical output obtained using DichroCalc, a web-based server normally used for the prediction of proteins’ CD spectra starting from their “.pdb” file. The results indicated a good agreement between the predicted and the experimental CD spectra in terms of the spectral bands’ profile even if with a slight bathochromic shift in the positive band, suggesting the utility of this predictive tool for G4 DNA CD investigations.     

电子照相技术成像模拟研究

针对高能电子照相的关键物理过程开展蒙特卡罗照相模拟研究,采用Geant4围绕2.5 GeV电子在四极透镜组内的输运、电子与物质相互作用衰减等照相基本过程展开研究。通过设计不同材料、不同厚度的含缺陷平板作为模拟照相客体,开展放大型电子照相系统缺陷分辨能力模拟。此外,采用不同材料、不同厚度的台阶样品,模拟获得了电子束流穿过相应面密度材料后的线扩展函数,进一步评估电子照相对实心客体的探测分辨能力。     

Monte Carlo simulation of GM probe and NaI detector efficiency for surface activity measurements

This paper deals with the direct measurement of total (fixed plus removable) surface activity in the presence of interfering radiation fields. Two methods based on Monte Carlo simulations are used: one for a Geiger–Muller (GM) ionisation probe and the other for sodium iodide (NaI) detector with lead collimators; equations for the most general case and the geometry models for Monte Carlo simulation of both (GM and NaI) detectors are employed. Finally, an example of application is discussed.     

Kinetic Resolution of Allylic Alcohols Promoted by Electrophilic Selenium Reagents

Abstract

The first example of a kinetic resolution process promoted by an electrophilic selenium reagent is reported. Racemic allylic alcohols react with half equivalents of a selenenylating agent in methanol leading to the regiospecific formation of the corresponding addition products with a very high level of facial selectivity (98% de). The unreacted alcohol can be recovered in a optically enriched form (92% ee).