Structure of ^6He in the frame of a cluster model

A microscopic cluster model with a fully correlated Gaussian basis is developed. In the model, the stochastic variational method is used in order to calculate the ground-energy and the mean-square radius conveniently. Based on this model, the ground-energy level and radius of the neutron halo nucleus, ⁶He, are calculated as a α+n+n three-cluster model. The results are in good agreement with the experimental data.     

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。     

框架结构主动控制最优时滞研究

在结构振动主动控制中,时滞的大小对结构控制能量和响应均产生影响。在允许时滞的范围内,把结构控制能量和响应作为目标函数,数值仿真发现目标函数随着时滞的变化呈现曲线状态,这说明存在最优时滞。在目标函数处理方面,考虑到控制能量和响应数量级不一致,本文采用了无量纲化处理。同时,考虑到地震波的随机性,本文还推导了含控制力的改进的随机Newmark方法。最后给出了一个计算实例。实例表明本文所提出的方法是有效的。     

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.     

Harmonic operation of high gain harmonic generation free electron laser

In high gain harmonic generation (HGHG) free electron laser (FEL), with the right choice of parameters of the modulator undulator, the dispersive section and the seed laser, one may make the spatial bunching of the electron beam density distribution correspond to one of the harmonic frequencies of the radiator radiation, instead of the fundamental frequency of the radiator radiation in conventional HGHG, thus the radiator undulator is in harmonic operation (HO) mode. In this paper, we investigate HO of HGHG FEL.Theoretical analyses with universal method are derived and numerical simulations in ultraviolet and deep ultraviolet spectral regions are given. It shows that the power of the 3rd harmonic radiation in the HO of HGHG may be as high as 18.5% of the fundamental power level. Thus HO of HGHG FEL may obtain short wavelength by using lower beam energy.     

颗粒速度在颗粒流稀疏流-密集流转变中的作用

用实验和计算模拟的方法研究了颗粒流中的颗粒速度与颗粒流特性的关系.实验研究发现当入口流量固定时，在出口上方高速运动的颗粒会使颗粒流由稀疏流向密集流转变的临界出口尺寸变小.当颗粒流转变为密集流后，颗粒速度的作用被出口上方的颗粒堆积区所消耗，最终变得与颗粒速度无关.二维分子动力学模拟计算得到了与实验相同的结论.通过二维分子动力学模拟计算，还给出了不同颗粒速度下体系的密度和速率在空间的分布图.这些分布图显示随着颗粒到达出口上方的瞬间速度的不同，颗粒堆积区的密度和高度均会改变，并最终导致颗粒流流动状态的改变. 关键词： 颗粒流 颗粒气体 分子动力学模拟     

Average kinetic energy of ions ejected from pure Coulomb explosions of methane clusters

We use an electrostatic model to study the average kinetic energy of ions ejected from the pure Coulomb explosions of methane clusters (CA4)n (light atom A=H and D). It is found that the ratio of the average kinetic energy of the ions to their initial average electrostatic potential energy is irrelevant to the cluster size. This finding implies that as long as the ratio is given, the average kinetic energies of the ions can be simply estimated from their initial average electrostatic potential energies, rather than from the time- consuming simulations. The ratios for the different charge states of carbon ions are presented.     

Novel delay-distribution-dependent stability analysis for continuous-time recurrent neural networks with stochastic delay

<正>In this paper,the problem of delay-distribution-dependent stability is investigated for continuous-time recurrent neural networks(CRNNs) with stochastic delay.Different from the common assumptions on time delays,it is assumed that the probability distribution of the delay taking values in some intervals is known a priori.By making full use of the information concerning the probability distribution of the delay and by using a tighter bounding technique(the reciprocally convex combination method),less conservative asymptotic mean-square stable sufficient conditions are derived in terms of linear matrix inequalities(LMIs).Two numerical examples show that our results are better than the existing ones.