SO_2和NO_2在γ-Al_2O_3(110)表面吸附的第一性原理计算

采用基于平面波基组的Vienna Ab-initio Simulations Package (VASP)程序研究了SO_2和NO_2在γ-Al_2O_3(110)表面和羟基化γ-Al_2O_3(110)表面的吸附,获得了SO_2和NO_2吸附的不同构型和结构参数.对吸附能,电荷转移,差分电荷密度和投影态密度等进行分析和讨论.对比发现,在γ-Al_2O_3(110)表面SO_2的吸附能力强于NO_2.SO_2或NO_2在非羟基化γ-Al_2O_3(110)表面吸附时O原子的2p轨道和Al原子的3s3p轨道作用形成O-Al键,且SO_2吸附时键结强度高于NO_2.NO_2吸附时费米能级以下有部分反键态,削弱了与γ-Al_2O_3(110)表面相互作用.在羟基化γ-Al_2O_3(110)表面SO_2或NO_2的吸附能力会低于非羟基化表面,但是SO_2的吸附能力依旧强于NO_2.计算结果说明SO_2与γ-Al_2O_3(110)表面的相互作用强于NO_2.以上研究,将有助于理解SO_2和NO_2在γ-Al_2O_3的反应性,为进一步研究它们的非均相转化和在灰霾形成中的促进作用奠定基础.     

非晶钛酸铋的晶化过程

利用差热分析、X射线衍射和透射电子显微镜等技术对溶胶-凝胶法合成的凝胶的晶化过程进行了分析，实验结果表明，Bi₄Ti₃O₁₂非晶凝胶晶化过程经历了四个过程：首先在433℃先形成了Bi₂O₃和TiO₂亚稳相，然后在488℃时TiO₂亚稳相与Bi₂O₃反应形成Bi，Ti复合氧化物亚稳相Bi₂T 关键词： 钛酸铋 铁电材料 溶胶凝胶 非晶 晶化过程     

Cryptanalysis of fair quantum blind signatures

We investigate the fair quantum blind signature scheme proposed by Wang and Wen [Wang T Y and Wen Q Y 2010 Chin.Phys.B 19 060307],which uses the fundamental properties of quantum mechanics and the availability of a trusted arbitrator.However,in this paper,we find that the protocol cannot satisfy the property of non-forgeability even under the condition that the trusted arbitrator is totally credible.Moreover,a simple feasible suggestion for improving the protocol is proposed.     

压强对二元溶液相变、费米共振的影响——二元溶液与纯液体压强效应比较

分别测量了CCl4和C6H6二元溶液和纯液体在不同压强下(0～11GPa)的拉曼光谱。结果表明二元溶液的压强效应明显不同于纯液体的压强效应:2种液体混合,由于体密度增加,分子间距离减小,分子间相互作用能增加,拉曼光谱线频移(兰移)速度增大,二元溶液频移速度大于纯液体的频移速度;谱线劈裂(相变)提前和固有频差Δ0随压强增加而加大;苯的ν1+ν6～ν8、四氯化碳的ν1+ν4～ν3费米共振消失压强减小;不同压缩系数的分子频移速度不同,密度较小的CCl4分子,化学键长,力常数小,压缩系数大,容易压缩。密度大的C6H6分子,化学键短,力常数大,压缩系数小,不易压缩。CCl4分子大多拉曼频移速度大于C6H6分子相近频率的频移速度。并对高压下分子谱线归属、认证有参考价值,对不同环境下的高压效应、分子间相互作用、溶剂效应等研究提供了方法和思路。     

制备工艺对p型碲化铋基合金热电性能的影响

利用区熔法、机械合金化、放电等离子烧结(SPS)技术、热压法等多种工艺制备了p型碲化铋基热电材料.在300—500K的温度范围内测量了各热电性能参数，包括电导率(σ)、塞贝克系数(α)和热导率(κ)，研究了制备工艺对热电性能的影响.结果表明，所制备的块体材料与同组成区熔晶体相比，性能优值ZT均有不同程度的提高.其中，利用区熔法结合SPS技术可获得热电性能最佳的块体材料，其ZT值达1.15. 关键词： 碲化铋 放电等离子烧结 区熔法 热电性能     

有界随机噪声激励下软弹簧Duffing振子的安全盆分叉

研究了软弹簧Duffing振子在有界随机噪声激励下，系统安全盆的侵蚀现象，并提出了随机安全盆分叉的概念. 计算表明，由于随机扰动的影响，系统的随机安全盆分叉点发生了偏移. 关键词： Duffing振子 有界随机噪声 安全盆 分叉     

用基于Daubechies尺度函数的时域多分辨分析计算电磁散射

利用Daubechies尺度函数的紧支撑性，将一种新的时域多分辨分析(MRTD)算法应用到三维目标的电磁散射中并分析了其色散特性，使用MRTD/FDTD接口技术解决了连接和吸收边界的处理.算例表明，在不牺牲精度的情况下，该方法比传统的FDTD需要的网格数少，计算速度快.最后，计算了二维PBG结构的反射特性. 关键词： 时域多分辨分析 Daubechies尺度函数 电磁散射     

CsPbI3钙钛矿量子点的精细纯化及其高效发光二极管的研究

钙钛矿量子点发光二极管(QLEDs)因其色纯度高、颜色控制精准、色域广以及溶液可加工等特点,在显示和照明等领域有着极大的应用前景.针对红光钙钛矿CsPbI3量子点纯化过程中相变和表面配体损失造成的荧光退化问题,本工作发展了一种甲苯和乙酸乙酯协同的混合溶剂纯化策略,能够避免纯化过程中的相变问题,获得了纯立方相的CsPbI...     

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.     

Promising Chemotherapy for Malignant Pediatric Brain Tumor in Recent Biological Insights

Brain tumors are the most widespread malignancies in children around the world. Chemotherapy plays a critical role in the treatment of these tumors. Although the current chemotherapy process has a remarkable outcome for a certain subtype of brain tumor, improving patient survival is still a major challenge. Further intensive treatment with conventional non-specific chemotherapy could cause additional adverse reactions without significant advancement in survival. Recently, patient derived brain tumor, xenograft, and whole genome analysis using deep sequencing technology has made a significant contribution to our understanding of cancer treatment. This realization has changed the focus to new agents, targeting the molecular pathways that are critical to tumor survival or proliferation. Thus, many novel drugs targeting epigenetic regulators or tyrosine kinase have been developed. These selective drugs may have less toxicity in normal cells and are expected to be more effective than non-specific chemotherapeutics. This review will summarize the latest novel targets and corresponding candidate drugs, which are promising chemotherapy for brain tumors according to the biological insights.