Monte Carlo simulation of electric conductivity for pure and doping fullerene (C60)

In this paper, we have used Monte Carlo (MC) method to simulate and study the temperature and doping effects on the electric conductivity of fullerene (C60). The results show that the band gap has reduced by the doping and the charge carrier transport is facilitated from valence band to conduction band by the temperature where is touched a 300 K. In this case, the conductivity reached a value of $4\times {10}^{-7}\text{S}{\text{cm}}^{-1}$. The electric conductivity of C60 can increase by the triphenylmethane dye crystal violet (CV) alkali metal to reach $4\times {10}^{-3}\text{S}{\text{cm}}^{-1}$ at 303 K. Our results of MC simulation have a good agreement with those extracted from literature [10], [33].     

Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II

ABSTRACT

QM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S₄ state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)₄–O₍₅₎ bond and the π*-LUMO of the Mn(V)₁=O₍₆₎ bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn₄O₆ cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)₁=O₍₆₎ bond to the σ*-LUMO of the Mn(IV)₄–O₍₅₎ bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)₄–O₍₅₎]^-? part is relaxed to the ?Mn(III)₄?…?O₍₅₎^- structure and the cation radical [O₍₆₎=Mn(V)₁]⁺ ? part is relaxed to the ⁺O₍₆₎–Mn(IV)₁? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)₄->Mn(III)₄ and Mn(V)₁->Mn(IV)₁. On the other hand, the O₍₅₎^- and O₍₆₎⁺ sites generated undergo the O–O bond formation in the CaMn₄O₆ cluster. The Ca(II) ion in the cubane- skeleton of the CaMn₄O₆ cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)₁=O₍₆₎ and σ*-LUMO of Mn(IV)₄–O₍₅₎, indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism.     

Periodic Néel skyrmion transport

In this work, we have used the MuMax3 software to simulate devices consisting of a ferromagnetic thin film placed over a heavy metal thin film. The devices are two interconnected partial-disks where a Néel domain wall is formed in the disks junction. In our simulations we investigate devices with disk radius $r=50$ nm and different distance d between the disks centers (from $d=12$ nm to $d=2R=100$ nm). By applying strong sinusoidal external magnetic fields, we find a mechanism able to create, annihilate and even manipulate a skyrmion in each side of the device. This mechanism is discussed in terms of interactions between skyrmion and domain wall. The Néel domain wall formed in the center of the device interacts with the Néel skyrmion, leading to a process of transporting a skyrmion from one disk to the other periodically. Our results have relevance for potential applications in spintronics such as logical devices.     

两个DEA的逆问题的解法的探讨

文[1]提出了两个DEA的逆问题，并用搜索法来解．而本文根据所证的定理，对每个问题一般只要解二、三个线性规划问题就能得到答案．     

基于模糊控制的公路隧道通风控制系统

提出了一种新型的基于模糊控制的公路隧道通风控制系统,将CO浓度值和烟雾浓度值作为系统输入,风机数值作为系统输出。仿真结果显示,这种模糊通风控制系统用在隧道通风控制系统中可以缓解传统的分级式控制的风机频繁启停的问题。     

用DDM实现分布式三维虚拟环境

介绍了HLA中数据分发管理(DDM)的过滤原理;研究分析了目前几种实现DDM过滤机制的方法及其存在的问题,并提出一种简单易行的DDM实现策略,以实现三维虚拟环境的分布式,来提高它的响应速度.     

Ⅰ级洁净手术室中无影灯直径的确定

采用高雷诺数K-ε二方程模型，从控制污染物的扩散范围和保证工作区乱流度这两个指标出发，对I级洁净手术室内无影灯直径进行了研究，为无影灯直径的选型提供了依据。     

N-烯丙基-N''''-(对苯磺酸钠)硫脲的合成及分析应用进展

本文评述了一种新的硫脲试剂N-烯丙基-N'-(对苯磺酸钠)硫脲的合成、性质及其在定性分析、光度分析、电化学分析中的应用进展,展望了今后的研究方向.引用文献20篇.     

数字电视机顶盒综述

在介绍数字电视机项盒的定义、功能及分类的基础上，着重探讨了数字电视机顶盒的软、硬件结构以及该产品的市场前景等问题。     

集成电路设计产业产品创新趋势研究——国际片上系统（SOC）IP核发展现状及对策分析

基于国际集成电路设计产业的分析，系统阐述了国际SOCIP核的发展状况，指出SOC设计将是集成电路设计企业技术创新的发展方向。提出了一些国际SOCIP核发展的对策，包括口核标准化、SOC技术平台开发及加强与Foundry的合作。