First principles investigations of Fe,Co, Ni in model honeycomb carbon networks

The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC₆. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μ_B for FeC₆ and 1 μ_B for CoC₆ while no magnetic solution could be identified for NiC₆. In the D_6h point group of the P6/mmm space group l_m decomposition of the d states results with increasing energy into doublet state E_1g with d(x²-y²) and d(xy); singlet state A_1g d(z²) and doublet state E_2g d(xz) and d(yz) lying on E_F and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC₆ compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.     

Change of evaporation rate of single monocomponent droplet with temperature using time-resolved phase rainbow refractometry

Droplet evaporation characterization, although of great significance, is still challenging. The recently developed phase rainbow refractometry (PRR) is proposed as an approach to measuring the droplet temperature, size as well as evaporation rate simultaneously, and is applied to a single flowing n-heptane droplet produced by a droplet-on-demand generator. The changes of droplet temperature and evaporation rate after a transient spark heating are reflected in the time-resolved PRR image. Results show that droplet evaporation rate increases with temperature, from ?1.28$\times {10}^{?8}$ m²/s at atmospheric 293 K to a range of (?1.5, ?8)$\times {10}^{?8}$ m²/s when heated to (294, 315) K, agreeing well with the Maxwell and Stefan–Fuchs model predictions. Uncertainty analysis suggests that the main source is the indeterminate gradient inside droplet, resulting in an underestimation of droplet temperature and evaporation rate. With the demonstration on simultaneous measurements of droplet refractive index as well as droplet transient and local evaporation rate in this work, PRR is a promising tool to investigate single droplet evaporation in real engine conditions.     

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].     

Pattern universes

In this essay we explore analogies between macroscopic patterns, which result from a sequence of phase transitions/instabilities starting from a homogeneous state, and similar phenomena in cosmology, where a sequence of phase transitions in the early universe is believed to have separated the fundamental forces from each other, and also shaped the structure and distribution of matter in the universe. We discuss three distinct aspects of this analogy: (i) Defects and topological charges in macroscopic patterns are analogous to spins and charges of quarks and leptons; (ii) Defects in generic 3+1 stripe patterns carry an energy density that accounts for phenomena that are currently attributed to dark matter; (iii) Space-time patterns of interacting nonlinear waves display behaviors reminiscent of quantum phenomena including inflation, entanglement and dark energy.     

Comparative studies on the mechanism of uridine phosphorolysis

We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results.     

识别过渡金属离子的1,8-萘二甲酰亚胺多胺衍生物荧光传感器的研究

设计合成了用以检测过渡金属离子的荧光化学敏感器体系,它们是由1,8-萘二酰亚胺为荧光团,多胺衍生物为金属离子受体组成．在室温下对其光物理性质的研究中发现,在没有加入过渡金属离子时,由于体系内存在有效的光诱导电子转移过程使得荧光团的荧光被淬灭．加入过渡金属离子后,金属离子受体中的氮原子和过渡金属离子之间的配位作用阻断了光诱导电子转移过程,体系的荧光增强．不同的金属离子受体表现出了和过渡金属离子不同的配位识别能力,并且通过荧光的变化传递出受体-金属离子作用的信息．     

Analysis of G/D/1 Queueing Systems with Inputs Satisfying Large Deviation Principle under Weak* Topology

The large deviation principle (LDP) which has been effectively used in queueing analysis is the sample path LDP, the LDP in a function space endowed with the uniform topology. Chang [5] has shown that in the discrete-time G/D/1 queueing system under the FIFO discipline, the departure process satisfies the sample path LDP if so does the arrival process. In this paper, we consider arrival processes satisfying the LDP in a space of measures endowed with the weak^* topology (Lynch and Sethuraman [12]) which holds under a weaker condition. It is shown that in the queueing system mentioned above, the departure processes still satisfies the sample path LDP. Our result thus covers arrival processes which can be ruled out in the work of Chang [5]. The result is then applied to obtain the exponential decay rate of the queue length probability in an intree network as was obtained by Chang [5], who considered the arrival process satisfying the sample path LDP.     

OPTIMAL INVESTMENT IN THE PROTECTION OF A VULNERABLE BIOLOGICAL RESOURCE

It is assumed that the probability of destruction of a biological asset by natural hazards can be reduced through investment in protection. Specifically a model, in which the hazard rate depends on both the age of the asset and the accumulated invested protection capital, is assumed. The protection capital depreciates through time and its effectiveness in reducing the hazard rate is subject to diminishing returns. It is shown how the investment schedule to maximize the expected net present value of the asset can be determined using the methods of deterministic optimal control, with the survival probability regarded as a state variable. The optimal investment pattern involves “bang-bang-singular” control. A numerical scheme for determining jointly the optimal investment policy and the optimal harvest (or replacement) age is outlined and a numerical example involving forest fire protection is given.     

提高微晶硅薄膜太阳电池效率的研究

采用甚高频等离子体增强化学气相沉积技术制备了系列微晶硅薄膜太阳电池，指出了气体总流量和背反射电极的类型对电池性能参数的影响.电池的I-V测试结果表明：随反应气体总流量的增加，对应电池的短路电流密度、开路电压和填充因子都有很大程度的提高，结果使得电池的光电转换效率得以提高.另外，ZnO/Ag/Al背反射电极能明显提高电池的短路电流密度，进而也提高了电池的光电转换效率.对气体总流量和背反射电极类型影响电池效率的原因进行了分析. 关键词： 微晶硅薄膜太阳电池 气体流量 ZnO/Ag/Al背反射电极