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.     

Some mathematical aspects of Anderson localization: boundary effect,multimodality, and bifurcation

Anderson localization is a famous wave phenomenon that describes the absence of diffusion of waves in a disordered medium. Here we generalize the landscape theory of Anderson localization to general elliptic operators and complex boundary conditions using a probabilistic approach, and further investigate some mathematical aspects of Anderson localization that are rarely discussed before. First, we observe that under the Neumann boundary condition, the low energy quantum states are localized on the boundary of the domain with high probability. We provide a detailed explanation of this phenomenon using the concept of extended subregions and obtain an analytical expression of this probability in the one-dimensional case. Second, we find that the quantum states may be localized in multiple different subregions with high probability in the one-dimensional case and we derive an explicit expression of this probability for various boundary conditions. Finally, we examine a bifurcation phenomenon of the localization subregion as the strength of disorder varies. The critical threshold of bifurcation is analytically computed based on a toy model and the dependence of the critical threshold on model parameters is analyzed.     

Preparation, structures and photoluminescent enhancement effect of PbWO4–TiO2 composite nanofilms

A novel route for preparing PbWO₄–TiO₂ nanofilms on a glass substrate is firstly proposed. The collodion is used as a dispersant and film-forming agent. The nanofilms are characterized through SEM, XRD, TG/DTA, PL and IR, respectively. The results of XRD indicate PbWO₄ particles with tetragonal scheelite structure and TiO₂ particles with Anatase phase, and SEM shows they are well dispersed in the substrate. Compared with nanoparticles, when TiO₂ nanoparticles are added in 5% ratio, the PL intensities at 395 nm of PbWO₄ nanofilms are enhanced obviously. IR spectrum reveals a large absorption band between 750 and 870 cm⁻¹, which is the W–O stretching vibration in WO₄ tetrahedron.     

N型4H-SiC同质外延生长

利用水平式低压热壁CVD (LP-HW-CVD) 生长系统,台阶控制生长和衬底旋转等优化技术,在偏晶向的4H-SiC Si(0001) 晶面衬底上进行4H-SiC同质外延生长,生长温度和压力分别为1550℃和10⁴ Pa,用高纯N₂作为n型掺杂剂的4H-SiC原位掺杂技术,生长速率控制在5μm/h左右.采用扫描电镜(SEM)、原子力显微镜(AFM),傅里叶变换红外光谱(FTIR)和Hg/4H-SiC肖特基结构对同质外延表面形貌、厚度、掺杂浓度以及均匀性进行了测试.实验结果表明,4H-SiC同质外延在表面无明显缺陷,厚度均匀性1.74%, 1.99% 和1.32%(σ/mean),掺杂浓度均匀性为3.37%,2.39%和2.01%.同种工艺条件下,样品间的厚度和掺杂浓度误差为1.54%和3.63%,有很好的工艺可靠性. 关键词： 4H-SiC 同质外延生长 水平热壁CVD 均匀性     

Photon counts modulation in optical time domain reflectometry

The quantum fluctuation of photon counting limits the field application of optical time domain reflection. A method of photon counts modulation optics time domain reflection with single photon detection at 1.55 μm is presented. The influence of quantum fluctuation can be effectively controlled by demodulation technology since quantum fluctuation shows a uniform distribution in the frequency domain. Combined with the changing of the integration time of the lock-in amplifier, the signal to noise ratio is significantly enhanced. Accordingly the signal to noise improvement ratio reaches 31.7 dB compared with the direct photon counting measurement.     

Properties of train traffic flow in a moving block system

The development direction of railways is toward the improvement of capacity and service quality, where the service quality includes safety, schedule, high speed, and comfort. In light of the existing cellular automaton models, in this paper, we develop a model to analyze the mixed running processes of trains with maximal speeds of 500 km/h and 350 km/h respectively in the moving block system. In the proposed model, we establish some sound rules to control the running processes of a train, where the rules include the departure rules in the intermediate stations, the overtaking rules, and the conditions of speed limitation for a train stopping at a station or passing through a station. With the consideration of the mixed ratio and the distance between two adjacent stations, the properties of the train traffic flow (including capacity and average speed) are simulated. The numerical results show that the interactions among different trains will affect the capacity, and a proper increase of the spatial distance between two adjacent stations can enhance the capacity and the average speed under the moving block.     

微纳光纤布拉格光栅折射率传感特性研究

利用光纤布拉格光栅方程和光纤基模有效折射率随纤芯半径和环境折射率的函数关系, 建立了微纳光纤布拉格光栅(MNFBG)反射波长随环境折射率变化的数学模型, 给出了波长灵敏度函数, 并指出MNFBG反射波长的变化规律决定于有效折射率随纤芯半径和环境折射率变化的关系. 详细探究了有效折射率及其灵敏度的变化规律, 结果表明: 有效折射率随纤芯半径和环境折射率的减小而非线性减小, 其对环境折射率变化的灵敏度随环境折射率的增大而非线性增加, 而且随纤芯半径减小, 有效折射率的灵敏度、线性度以及线性响应范围均呈递增规律. 通过对纤芯半径为0.5 μm的MNFBG在1.20–1.30和1.33–1.43 环境折射率范围内的波长响应关系拟合, 分别获得了477.33 nm/RIU和856.30 nm/RIU的波长灵敏度以及99.58 %和99.7%的高线性度, 论证了分析结论以及折射率区间划分测量方案的正确性, 为MNFBG折射率传感器的设计、优化以及应用提供了参考依据. 关键词： 微纳光纤 光纤布拉格光栅 折射率传感 数值模拟     

普朗克常量测定系统中实验数据的采集和处理

介绍了在光电效应实验系统改造中,关于实验数据的采集和处理方法。     

基于低相干光的阵列透镜束匀滑技术研究

基于激光加载的材料状态方程的实验研究对靶面光强分布的均匀性及稳定性提出了极高的要求,靶面光强的上述两大特性在很大程度上决定了实验结果的精度和可重复性.本文针对传统窄带高相干激光装置在激光加载材料状态方程实验中表现出的靶面光强均匀性和光强分布稳定性两方面可能存在的问题,提出了基于宽带低相干激光,利用消衍射阵列透镜联合诱导非相干技术的束匀滑方案,并重点分析了波前相位畸变对靶面不均匀性及稳定性的影响.模拟结果表明,该方法明显降低了靶面不均匀性,提高了对波前相位畸变的包容度,获得了均匀、稳定的光强分布.统计分析显示,焦斑强度分布极差和不均匀性与波前相位畸变均方根梯度相关性较强.因此,可以根据统计结果以及实验对焦斑强度分布的要求,给出波前相位畸变的容差范围,对状态方程实验中激光驱动器参数的设计与优化具有指导意义.     

医用硬性内窥镜畸变的评定基础和方法

建立医用硬性内窥镜畸变的评定基础和方法,用视轴对称的球面Z视场为模型来模拟体腔凹面特征,以建立内窥镜物像共轭的分析基础;运用光学原理并结合ISO9039:1994“光学和光学仪器光学系统质量评价———畸变的测定”的定义原则,并根据理论畸变的临床要求确定畸变定义;采用主光线追迹原理推导不同球面Z形状的畸变换算通式。创立了医用硬性内窥镜以单位相对畸变表述的定义和表达式,并导出变换视场面的畸变换算通用公式和测试方法。本文建立的畸变评定基础和方法适用于医用硬性内窥镜的标准应用。