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.     

Discriminant Analysis of the Nutritional Components between Organic Eggs and Conventional Eggs: A 1H NMR-Based Metabolomics Study

The difference of nutrient composition between organic eggs and conventional eggs has always been a concern of people. In this study, ¹H nuclear magnetic resonance (NMR) technique combined with multivariate statistical analyses was conducted to identify the metabolite different in egg yolk and egg white in order to reveal the nutritional components information between organic and conventional eggs. The results showed that the nutrient content and composition characteristics were different between organic and conventional eggs, among which the content of glucose, putrescine, amino acids and their derivatives were found higher in the organic eggs yolk, while phospholipids were demonstrated higher in conventional eggs yolk. Organic acid, alcohol, amine, choline and amino acids were higher in conventional eggs white, but glucose and lactate in organic egg were higher. Our study demonstrated that there are more nutritive components and higher nutritional value in organic eggs than conventional eggs, especially for the growth and development of infants and young children, and conventional eggs have more advantages in promoting lipid metabolism, preventing fatty liver, and reducing serum cholesterol. Eggs have important nutritional value to human body, and these two kinds of eggs can be selected according to the actual nutrient needs.     

Asymmetric nonlinear-mode-conversion in an optical waveguide withPT symmetry

Asymmetric mode transformation in waveguide is of great significance for on-chip integrated devices with one-way effect, while it is challenging to achieve asymmetric nonlinear-mode-conversion (NMC) due to the limitations imposed by phase-matching. In this work, we theoretically proposed a new scheme for realizing asymmetric NMC by combining frequency-doubling process and periodic PT symmetric modulation in an optical waveguide. By engineering the one-way momentum from PT symmetric modulation, we have demonstrated the unidirectional conversion from pump to second harmonic with desired guided modes. Our findings offer new opportunities for manipulating nonlinear optical fields with PT symmetry, which could further boost more exploration on on-chip nonlinear devices assisted by non-Hermitian optics.     

Vertical assembly of carbon nanotubes for via interconnects

The via interconnects are key components in ultra-large scale integrated circuits(ULSI).This paper deals with a new method to create single-walled carbon nanotubes(SWNTs) via interconnects using alternating dielectrophoresis(DEP).Carbon nanotubes are vertically assembled in the microscale via-holes successfully at room temperature under ambient condition.The electrical evaluation of the SWNT vias reveals that our DEP assembly technique is highly reliable and the success rate of assembly can be as high as 90%.We also propose and test possible approaches to reducing the contact resistance between CNT vias and metal electrodes.     

亲水性两性离子聚合物刷的构象与结构

本文应用分子场理论,研究暴露于水蒸气中的亲水性两性离子聚合物(HP)刷的构象与结构.理论模型考虑HP-水(P-W)氢键和水-水(W-W)氢键效应,以及HP单体之间的偶极-偶极相互作用.研究发现,P-W与W-W氢键决定着HP的水合性,P-W氢键形成,会诱导HP刷溶胀.我们通过考察HP单体间的偶极-偶极相互作用发现,随着偶极-偶极相互作用增强,HP链在垂直培基表面沿着链方向,形成了结节状结构.这是由于HP单体之间的偶极-偶极静电吸引作用导致单体间汇聚结节,这种结节在刷内产生了较强的排斥体积作用,因此,这种HP刷具有抗污性能.在较高的接枝密度环境下,由于HP链间单体之间的偶极-偶极静电吸引作用,会形成链间单体-单体的结节,在刷内形成结节网络状凝胶结构,这种结构的出现,会使得HP刷呈现极强的抗污性.另外,当体系中水蒸气浓度增加、水合相互作用增强时,增加的P-W氢键将平衡HP单体之间的偶极-偶极相互作用,使得结节解开,聚合物链伸展.我们的理论结果符合实验观测,由此表明,P-W氢键效应,以及HP单体之间的偶极-偶极相互作用决定着HP刷的构象转变和结构特性,刷内出现的两性离子聚合物链内单体间的结节和链间单体结节状凝胶结构,是两性离子聚合物刷呈现较强抗污性的本质特性.     

Deep level transient spectroscopy investigation of deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact

Deep levels in Cds/CdTe thin film solar cells have a potent influence on the electrical property of these devices. As an essential layer in the solar cell device structure, back contact is believed to induce some deep defects in the CdTe thin film. With the help of deep level transient spectroscopy (DLTS), we study the deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact. One hole trap and one electron trap are observed. The hole trap H1, localized at E_v+0.128~eV, originates from the vacancy of Cd (V_Cd. The electron trap E1, found at E_c-0.178~eV, is considered to be correlated with the interstitial Cu_i⁼ in CdTe.     

感生电场与动生电场的等效性探究

本文认为在感生电场的情况下,磁场的强弱变化可以引起磁场自身的横向运动,使得线圈中电子相对于磁场发生运动,从而等效为一个动生电场,受到洛伦兹力的作用.借助磁感线模拟磁场的运动方式,得到圆形回路中任意一点与磁场相对运动速度的表达式,进而推得该＂等效动生电场＂中的洛伦兹力.以螺线管为例,验证该方法可以解释感生电场所满足的规律.将感生电场与动生电场的产生原因统一为导体中电子与磁场的相对运动,相应电动势的非静电力统一为洛伦兹力.     

Topological aspect of Chern--Simons p-branes

By generalizing the topological current of Abelian Chern--Simons (CS) vortices, we present a topological tensor current of CS p-branes based on the \phi -mapping topological current theory. It is revealed that CS p-branes are located at the isolated zeros of the vector field \phi(x), and the topological structure of CS p-branes is characterized by the winding number of the \phi-mappings. Furthermore, the Nambu--Goto action and the equation of motion for multi CS p-branes are obtained.     

大学物理演示实验工作的新思路、新进展

北京交通大学在“国家工科物理教学基地”建设的过程中,以建设物理演示与探索实验室为特色工作,取得了突出成绩．不仅在2004年国家工科物理教学基地验收时以其突出的特色,获得了“优秀基地”的称号,而且在2005年获得国家教学成果特等奖．我们认为这并不意味着这项工作的结束,而是以此做为将演示实验工作推向更高水平的开端．从2007年开始,我们一方面不断充实提高,保持演示实验室的动态发展;另一方面着力研发随堂演示实验并投入使用,取得了显著成效．     

（Ti,Al）N薄膜光学性能的研究

研究了（Ｔｉ，Ａｌ）薄膜的光学特性，对其反射和透射光谱作了仔细分析。运用Ｈａｄｌｅｙ方程，算出一定成分（Ｔｉ，Ａｌ）Ｎ膜的折射率ｎ，消光系数ｋ随波长的变化关系。又根据透射曲线，计算出了（Ｔｉ，Ａｌ）Ｎ膜的光隙能。