第一性原理研究Zr的掺杂对Xe在UO_2中溶解能力的影响

Zr既是反应堆中核燃料组件的包壳材料,也是核燃料UO_2的一种裂变产物,不可避免地会掺杂到UO_2中,对其性质等产生一定的影响.本文通过第一性原理密度泛函理论计算,研究了Zr掺杂所引起的Xe在UO_2中溶解能力的变化.首先应用引入Hubbard U修正的广义梯度近似密度泛函计算了U,O间隙和空位缺陷的形成能,结果与文献值符合,验证了计算方法的可靠性.在此基础上对Zr掺杂后空位缺陷的形成能及Xe吸附到空位缺陷所需的结合能的变化情况进行了研究.结果表明,Zr的掺杂会增加空位缺陷的形成能,减小大部分Xe吸附的结合能,且空位缺陷形成能的变化量普遍更大,从而在整体上增加了Xe在UO_2中的溶解能.说明在UO_2中,Zr掺杂主要是通过增加缺陷的形成难度而减弱了Xe在其中的溶解能力.     

具有氧空位Bi_xWO_6(1.81≤x≤2.01)的第一性原理计算和光催化性能研究

为了探索影响Bi_2WO_6光催化性能的内在机制,采用密度泛函理论(DFT)计算和实验研究了非化学计量和氧空位对Bi_2WO_6晶体结构、电子结构和显微结构的影响.采用溶剂热法合成了具有氧空位的非化学计量Bi_xWO_6(x=1.81,1.87,1.89,1.92,2.01)光催化剂.DFT计算结果表明,氧空位的存在可显著减小Bi_2WO_6的带隙,有利于光生电子的生成.实验结果表明,当Bi元素的含量小于化学计量比时,Bi_2WO_6的晶体结构发生了微小变形,Bi元素含量对Bi_2WO_6的显微结构影响不大,但会影响产品氧空位的含量和光吸收性能,并有效抑制电子空穴的复合.Bi_(1.89)WO_6产品的光催化性能最佳,可见光照射180 min后,可降解98%的罗丹明B.采用适当方法,使产品具有氧空位和非化学计量是获得高光催化活性材料的一种有效方法.     

Mean-field approximations of fixation time distributions of evolutionary game dynamics on graphs

The mean fixation time is often not accurate for describing the timescales of fixation probabilities of evolutionary games taking place on complex networks. We simulate the game dynamics on top of complex network topologies and approximate the fixation time distributions using a mean-field approach. We assume that there are two absorbing states. Numerically, we show that the mean fixation time is sufficient in characterizing the evolutionary timescales when network structures are close to the well-mixing condition. In contrast, the mean fixation time shows large inaccuracies when networks become sparse. The approximation accuracy is determined by the network structure, and hence by the suitability of the mean-field approach. The numerical results show good agreement with the theoretical predictions.     

Simulating a low-temperature Maxwellian plasma using SH-HtscEBIT

This paper reports an experimental realization of a low-temperature quasi-Maxwell–Boltzmann plasma in an electron beam ion trap (EBIT) by employing a special energy sweep technique. A Maxwellian C IV plasma with electron temperatures in the range 10–40?eV is simulated in the Shanghai high-temperature superconducting EBIT (SH-HtscEBIT), which requires stable performance of the EBIT under the extreme condition of ultralow electron beam energy. The C IV spectra are obtained by an extreme ultraviolet spectrometer in the wavelength region 290–400?Å. The measured spectral line intensity ratios are compared with the results of calculations using a collisional-radiative model. The mean difference between the experimental and theoretical results in the simulated temperature region is about 14%.     

Tuning spin-filtering,rectifying, and negative differential resistance by hydrogenation on topological edge defects of zigzag silicene nanoribbons

By first-principles calculations, we propose three heterojunction nanodevices based on zigzag silicene nanoribbons with different edge-hydrogenated topological line defects. The devices all present excellent spin-filtering properties with 100% spin polarization as well as remarkable rectifying effect (with rectification ratio around 10²) and negative differential resistance behaviors. Our findings shed new light on the design of silicon-based nanodevices with intriguing spintronic applications.     

Improved efficiency of small-molecular (S-M) tandem organic solar cells (TOSCs) by employing low work function alloy nanoparticle intermediate layer

We improved the power conversion efficiency (PCE) of the small molecular (S-M) tandem organic solar cells (TOSCs) by employing different low work function alloy nanoparticle intermediate layers. The enhancement of the PCE was mainly attributed to the gap states formed at the interface between the buffer layer and alloy nanoparticle intermediate layer. The gap states result in the disappearance of the electron injection barrier. Compared with the planar heterojunction (PHJ) TOSCs with single Ag nanoparticle intermediate layer, the PCE of the PHJ TOSC with the Mg-Ag alloy nanoparticle intermediate layer exhibits an enhancement of 7.5%. Moreover, the Mg-Ag alloy nanoparticle intermediate layer was also employed in the bulk-heterojunction (BHJ) TOSCs. Compared with the PHJ TOSCs, the PCE of the BHJ TOSCs with Mg-Ag alloy nanoparticle intermediate layer is doubled and achieves a value of 5.54%.     

稀土配合物的配体PNIPAM塌缩诱导配位键断裂

通过一系列化学反应合成得到了Eu(ally-DBM)₃-2TPPO和PNIPAM形成的大分子水溶性发光配合物. 本文通过TGA、GPC、HNMR表征复合物的结构,并研究了配合物在水溶液中的荧光热响应性. 研究发现,PNIPAM在低临界溶解温度以上塌缩引起配位键断裂,导致Eu³⁺的荧光减弱和配体荧光增强. 当温度降低时,发现Eu³⁺的荧光增强,配体荧光相应减弱. 推断当温度降低时配体再次与铕离子重新配位,并通过红外光谱进一步证实了. 这种配合物的荧光热响应性具有可逆性,可用作分子探针应用在生物成像方面和研究PNIPAM塌缩.     

基于VxWorks新型映像的三模冗余启动机制研究

针对VxWorks启动映像依赖于ROM地址,不能适应航天型号中三模存储要求的缺点,利用VxWorks自带的压缩算法,按照航天型号软件任务要求设计了一种基于VxWorks内存型映像的新型压缩映像,实现了软件映像与ROM区地址无关。并且实现了新型压缩映像的三模冗余引导启动,启动时每一个bit数据都从三份映像获取,并进行三取二判断,将最后结果拷贝到内存作为目的映像的bit数据,目的映像启动后能够回写正确数据自动纠正空间环境下可能发生的单粒子翻转错误,为软件的可靠启动建立了基础。     

激波与椭圆形重气柱相互作用的PLIF实验

在水平激波管中,采用平面激光诱发荧光(planar laser-induced fluorescence, PLIF)方法对椭圆形重气柱界面的Richtmyer-Meshkov不稳定性进行实验。气柱由SF₆混入一定比例的丙酮蒸气构成,环境气体为空气。通过改变椭圆形气柱的长短轴比值,得到了激波马赫数为1.25时,3种初始界面的演化形态。通过相对体积分数标定,得到了界面失稳演化过程中的相对体积分数分布,观察到了激波作用后界面气体聚集、转移、消散等现象。实验结果发现,对于流向轴长与展向轴长之比较大的气柱界面,初始界面产生的涡量更大且分布更广,其界面不稳定性发展得越迅速和剧烈。失稳发展迅速的界面甚至出现涡对碰撞并产生尾部射流结构的现象。初始界面直接决定了失稳发展初期形成的涡对强度和间距,并对后期演化有重要影响。