Joint Detection of Community and Structural Hole Spanner of Networks in Hyperbolic Space

Community detection and structural hole spanner (the node bridging different communities) identification, revealing the mesoscopic and microscopic structural properties of complex networks, have drawn much attention in recent years. As the determinant of mesoscopic structure, communities and structural hole spanners discover the clustering and hierarchy of networks, which has a key impact on transmission phenomena such as epidemic transmission, information diffusion, etc. However, most existing studies address the two tasks independently, which ignores the structural correlation between mesoscale and microscale and suffers from high computational costs. In this article, we propose an algorithm for simultaneously detecting communities and structural hole spanners via hyperbolic embedding (SDHE). Specifically, we first embed networks into a hyperbolic plane, in which, the angular distribution of the nodes reveals community structures of the embedded network. Then, we analyze the critical gap to detect communities and the angular region where structural hole spanners may exist. Finally, we identify structural hole spanners via two-step connectivity. Experimental results on synthetic networks and real networks demonstrate the effectiveness of our proposed algorithm compared with several state-of-the-art methods.     

石墨烯纳米带电极区N掺杂电子输运性质研究

运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义.     

汽车整车非线性动力计算

通过轿车副车架橡胶支承的动态特性试验和理论分析,实现橡胶支承迟滞特性的数学建模和参数识别。利用所建模型重构恢复力-位移迟滞回线,并与试验结果比较表明所建模型的正确性。介绍了具有线性和非线性连接子结构的自由界面模态综合法的基本原理,并采用该方法建立了考虑副车架橡胶支承迟滞特性的整车非线性动力学模型,用所建模型对汽车动力特性进行了数值仿真,并通过试验对仿真结果进行验证。     

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.     

氧化镁中子过滤器研究

核电厂反应堆乏燃料水池格架材料在生产和使用过程中需要对其中子吸收性能进行监测和检测,针对这两方面需求,研制了乏燃料水池格架B₄C＿Al材料的中子吸收性能检测设备。为了降低检测过程中超热中子本底的影响,考虑采用氧化镁超热中子过滤器滤除超热中子。对10和5 cm氧化镁单晶的中子透射率与宏观总截面进行了理论计算,对慢化体表面中子成分进行蒙特卡罗模拟计算并开展实验测量。实验结果表明,10 cm氧化镁对采用8 cm聚乙烯慢化后的²⁵²Cf中子源的中子透射率为60.16%,相对镉比值比未加10 cm氧化镁时提高了93.85%,证明常温下采用氧化镁单晶做B₄C＿Al检测装置的超热中子过滤器是可行的。     

5,15-二（二茂铁基）-卟啉酞菁钇的结构和振动光谱的密度泛函理论研究

本文选用混杂的B3LYP密度泛函理论方法,在Lanl2dz水平上,对5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的结构进行了优化,结果表明,5,15-二（二茂铁基）-卟啉酞菁钇呈现出三明治型构型,卟啉环与酞菁环呈穹型围绕在金属钇原子周围。对分子内主要的键长与键角进行了理论计算,通过频率计算,得到了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的红外光谱图,与实验所得的红外光谱图进行比对,将理论计算和实验所得的光谱主要振动峰进行了线性回归拟合,相关系数为0.992,标准偏差为16.96。理论计算与实验所获得的红外光谱图基本一致,说明本文所选用的DFT理论计算方法是可行的。通过GaussView软件对5,15-二（二茂铁基）-卟啉酞菁钇的红外谱带简正振动模式进行了指认。此外,分析讨论了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的分子静电势,确定了极大值与极小值的位置。对于研究5,15-二（二茂铁基）-卟啉酞菁钇分子的性质,提供了相应的理论基础。     

Prospective study on observations of γ-ray sources in the Galaxy using the HADAR experiment

The High Altitude Detection of Astronomical Radiation (HADAR) experiment is a refracting terrestrial telescope array based on the atmospheric Cherenkov imaging technique. It focuses the Cherenkov light emitted by extensive air showers through a large aperture water-lens system for observing very-high-energy γ-rays and cosmic rays. With the advantages of a large field-of-view (FOV) and low energy threshold, the HADAR experiment operates in a large-scale sky scanning mode to observe galactic sources. This study presents the prospects of using the HADAR experiment for the sky survey of TeV γ-ray sources from TeVCat and provids a one-year survey of statistical significance. Results from the simulation show that a total of 23 galactic point sources, including five supernova remnant sources and superbubbles, four pulsar wind nebula sources, and 14 unidentified sources, were detected in the HADAR FOV with a significance greater than 5 standard deviations (σ). The statistical significance for the Crab Nebula during one year of operation reached 346.0 σ and the one-year integral sensitivity of HADAR above 1 TeV was ~1.3%–2.4% of the flux from the Crab Nebula.     

Breather molecules and localized interaction solutions in the (2+1)-dimensional BLMP equation

The (2+1)-dimensional Boiti–Leon–Manna–Pempinelli (BLMP) equation is an important integrable model. In this paper, we obtain the breather molecule, the breather-soliton molecule and some localized interaction solutions to the BLMP equation. In particular, by employing a compound method consisting of the velocity resonance, partial module resonance and degeneration of the breather techniques, we derive some interesting hybrid solutions mixed by a breather-soliton molecule/breather molecule and a lump, as well as a bell-shaped soliton and lump. Due to the lack of the long wave limit, it is the first time using the compound degeneration method to construct the hybrid solutions involving a lump. The dynamical behaviors and mathematical features of the solutions are analyzed theoretically and graphically. The method introduced can be effectively used to study the wave solutions of other nonlinear partial differential equations.     

Defect-induced failure of optical coating filters

Optical filters composed of Ag, Al₂O₃, and ZnSe films were prepared on BK7 substrates by evaporation. By employing spectrophotometer, microscope, scanning electron microscope (SEM), and energy dispersive spectrum (EDS) analysis, the moisture-dependent stability of the samples was tested. The experimental results revealed that filter failure often occurs initially at defect sites. Small sputtering particles and pinhole are found to be two types of defects that induced the optical coating filter failure. The mechanisms of the defect-induced failure of the filters also are discussed in the article.     

Configuration of the valence neutrons of 17B

The reaction cross section of ~(17)B on ~(12)C target at(43.7±2.4)MeV/u has been measured at the Radioactive Ion Beam Line in Lanzhou(RIBLL).The root-mean-square matter radius(R_(rms))was deduced to be(2.92±0.10)fm,while the R_(rms)of the core and the valence neutron distribution are 2.28 fm and 5.98 fm respectively.Assuming a"core plus 2n"structure in ~(17)B,the mixed configuration of(2s_(1/2))and(1d_(1/2))of the valence neutrons is studied and the s-wave spectroscopic factor is found to be(80±21)%.