多集值信息表中的多粒度模糊决策论粗糙集

多粒度粗糙集和决策论粗糙集是Pawlak粗糙集的重要推广,目前已成为人工智能研究的热点.然而,它们大多处理的都是单值信息系统中的问题.而实际生活中绝大多数都是处理多值问题,为了解决这一问题,在多集值信息表中将多粒粗糙集与模糊决策论粗糙集相结合进行研究,提出了其在乐观,悲观情形下的上下近似,研究了一些相关性质并给出了多集值信息表中的多粒度模糊决策论粗糙集精度、粗度的概念,最后通过一个具体例子验证其有效性.     

Theory of particle transport phenomena during fatigue and time-dependent fracture of materials based on mesoscale dynamics and their practical applications

In this work, the mesoscale mechanics of metals, which links their microscopic physics and macroscopic mechanics, was established. For practical applications, the laws for quantitatively predicting life of cycle and time-dependent fracture behavior such as fatigue, hydrogen embrittlement, and high-temperature creep were derived using particle transport phenomena theories such as dislocation group dynamics, hydrogen diffusion, and vacancy diffusion. Furthermore, these concepts were also applied for estimating the degree of viscoelastic deterioration of blood vessel walls, which is dominated by a time-dependent mechanism, and for the diagnosis of aneurysm accompanied by the viscoelastic deterioration of the blood vessel wall. In these theories, new mechanical indexes were derived as dominant factors for predicting the life of fatigue crack growth and the time-dependent fracture of notched specimens of materials such as hydrogen embrittlement and high-temperature creep. Furthermore, as an example of a practical application, these theories were applied to estimate the degree of viscoelastic deterioration and chaotic motions of blood vessel walls, which are closely related to blood vessel diseases such as atherosclerosis and aneurysm. Moreover, new indexes to diagnose them were also proposed for clinical applications.     

具有非线性传染率和时滞的随机SIQR计算机病毒模型的渐近行为

研究了一类具有非线性发生率和时滞的随机SIQR计算机病毒模型.首先证明了该系统具有唯一的全局正解,然后通过构造适当的Lyapunov函数并利用伊藤公式,分析了该模型的解在无病平衡点附近及地方病平衡点附近的渐近行为,最后通过数值模拟对随机系统解的渐近行为做了进一步的分析并给出了结论.     

A periodic DFT study on adsorption of small molecules(CH4,CO,H2O,H2S,NH3)on the WO3(001) surface-supported Au

Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.     

Electrical switching effect in a photochromic molecule between two graphene electrodes

We propose a single-molecule electrical switches consisting of a photochromic dimethyldihydropyrene/cyclophanediene molecule sandwiched between two graphene electrodes and investigate the electronic transport by using density-functional theory and nonequilibrium Green's function methods. The “open” and “closed” isomers of the photochromic molecule are shown to have electrical switching behavior and negative differential resistance effect. Moreover, it is also found that the switching ratio between two different conductive states depends on the ambient temperature, and the device behaves as a stable electrical switch around room temperature, which is in agreement with a recent experimental study of another photochromic molecule diarylethene reported by Jia et al. (2016) [17].     

Structural,electronic, and optical properties of ZnO:ZnSnN2 compounds for optoelectronics and photocatalyst applications

Semiconductors with suitable band gap are highly desirable for the applications in optoelectronic and energy conversion devices. In this work, using the recently developed strongly constrained and appropriately normed (SCAN) density functional calculations in conjunction with hybrid functional, we investigate the structural, electronic, and optical properties of earth abundant element based ZnO:ZnSnN₂ compounds formed through alloying. The proposed ZnO:ZnSnN₂ compounds in the low energy configurations possess band gaps of 2.28 eV-2.52 eV. The decrease in band gap compared to ZnO is mainly attributed to the p-d repulsion between N 2p+O 2p and Zn 3d electrons that lifts the top of valence band. For the ZnO:ZnSnN₂ compounds studied the band edges straddle the water redox potentials and the absorption onsets lie in the visible light range. Our studies are helpful for ZnO:ZnSnN₂ compounds' experimental synthesis and future application in optoelectronics and photocatalyst.     

M2B7-(M=Mg,Zn)团簇的双重芳香性促进Mg-Mg和Zn-Zn单键的形成

本文使用密度泛函理论设计了两个无需配体的具有Mg-Mg和Zn-Zn单键的团簇Mg₂B₇^-和Zn₂B₇^-. 这两种团簇的全局能量最低构型均以M₂²⁺(B₇^3-)的形式存在，其中M-M单键处于准平面六边形形状的B₇部分的上方. 化学键分析证实了这些团簇中Mg-Mg和Zn-Zn单键的存在，这些单键是在异常稳定的B₇^3-的驱动下生成的. 该B₇^3-部分同时具有σ和π双重芳香性. 计算得到Mg₂B₇^-和Zn₂B₇^-的垂直跃迁能分别为2.79 eV和2.94 eV.     

基于Retinex理论与概率非局部均值的红外图像增强方法

针对传统红外图像增强算法中细节模糊及过度增强的问题,提出了一种基于Retinex理论与概率非局部均值相结合的红外图像增强方法.首先通过单尺度Retinex方法调整图像中过暗与过亮部分的灰度级;然后利用概率非局部均值对图像进行分解处理得到基本层与细节层,对基本层采用直方图均衡化拉伸对比度,对细节层采用非线性函数进行增强;最后,将不同层次的结果融合得到对比度与细节增强的红外图像.用该方法对多组不同场景的红外图像进行仿真实验,并将其与多种增强方法进行主、客观对比分析,结果表明所提方法在红外图像的细节及对比度增强方面都获得了更好的效果.