GGA+U法研究稀土(La、Ce、Pr、Nd)掺杂对ZnO电子结构和光学性质的影响

基于GGA+U的第一性原理方法,分析了La、Ce、Pr、Nd四种元素掺杂的ZnO结构,对晶体的结构、电子结构和光学性质进行了对比分析.由键布局分析可知,掺杂体系Zn-O键共价性的强弱与杂质掺入原子的序数成正比.掺杂后体系的类型仍为直接跃迁,能级整体下移;随着Pr、Nd掺入,出现了杂质能级,这是由稀土元素的4f电子态所导致.在光学性质方面,掺杂体系的吸收系数、静介电常数都比纯ZnO的高,体系的吸收边都向低能方向移动,其中Zn7LaO8的红移程度最高、静介电常数最大,说明其光催化能力和极化能力都最强.     

MoSi2-SiC复合材料制备及抗热震性能研究

本文采用直接熔渗法制备二硅化钼-碳化硅(MoSi2-SiC)复合材料.以碳化硅(SiC)(粒度为0～2.5 mm、≤240目)为主要原料,水溶性树脂为结合剂,经混炼、成型、烘干后得到SiC坯体,再用二硅化钼(MoSi2)(D50 =3μm)粉末掩埋SiC坯体,在真空条件下2000℃保温3h进行熔渗烧结,制备出MoSi2-SiC复合材料.采用阿基米德排水法研究了MoSi2-SiC复合材料的显气孔率、体积密度;采用三点抗弯法测试了MoSi2-SiC复合材料1400℃抗折强度;采用热线法测试了MoSi2-SiC复合材料导热系数;采用X射线衍射测试了MoSi2-SiC复合材料的物相组成;采用SEM测试了MoSi2-SiC复合材料的显微结构;分别采用风冷法和水冷法对比研究了MoSi2-SiC复合材料、重结晶碳化硅(R-SiC)、氮化硅-碳化硅(Si3N4-SiC)三种材料抗热震性.结果表明:MoSi2在烧结过程中部分发生分解,生成了Mo5Si3,MoSi2、Mo5Si3填充于SiC的内部并实现烧结致密化,使MoSi2-SiC复合材料的显气孔率显著降低至5.7;,体积密度为3.59 g.cm-3.MoSi2-SiC复合材料中MoSi2、Mo5Si3含量分别为10wt; ～ 15wt;、3wt; ～ 5wt;.1000℃下MoSi2-SiC的导热系数为46.5W·m-1 ·K-1,显著高于R-SiC(28.3 W.m-1.K-1)材料、Si3N4-SiC(16.8 W.m-1.K-1)材料.综上所述,MoSi2-SiC复合材料的抗热震性能显著优于R-SiC材料、Si3N4-SiC材料.     

旋涂法制备掺杂BiOX薄膜及光催化性能研究

采用旋涂的方法在基底材料表面原位生长BiOX(X=C1、Br、I)薄膜材料.样品的晶体结构和光学性质等通过X射线粉末衍射(XRD)、透射电子显微镜(TEM)、紫外可见漫反射光谱(UV-Vis)进行了表征.结果表明旋涂法制备的BiOX薄膜是纯净的,无其他杂质,均匀性好.通过对BiOX薄膜材料的光催化性能和瞬态表面光电压技术(TPV)进行了研究,发现卤素掺杂的BiOBr0.48I052具有较好的光催化性能.其结果表明催化性能提高的原因可能是BiOBr0.48I0.52薄膜在光照下可以产生更强的光生载流子并具有更长的光生载流子寿命.     

基于近似解析法的超导储能磁体设计

降低超导储能磁体的研制成本一直是控制超导磁储能系统(Superconducting Magnetic Energy Storage, SMES) 总成本的重要手段之一. 本文考虑在一定磁体结构参数范围内, 磁体产生的最大磁场值可以采用级数进行 表示, 磁体的电感值可以采用线性函数表示, 给出了超导储能磁体磁场能量的近似解析表达式, 提出了一种基于近 似解析法的超导储能磁体设计方法. 该方法以储能磁体的线材用量最小作为设计目标, 在给定超导线材参数和临界电流特性曲线, 以及磁体储能总量要求的情况下, 依据此方法可快速的得到成本最优时所对应的磁体结构参数.将近似解析法优化和采用传统的有限元软件 Ansys 仿真优化进行对比分析, 结果表明采用近似解析法进行磁体优化更加方便快捷, 节省了大量计算时间.     

Synthesis of tertiary amine‐based pH‐responsive polymers by RAFT Polymerization

Well‐defined tertiary amine‐based pH‐responsive homopolymers and block copolymers were synthesized via reversible addition‐fragmentation chain transfer (RAFT) polymerization using 4‐cyanopentanoic acid dithiobenzoate (CPAD) as the RAFT agent for homopolymers and a poly(ethylene glycol) (PEG) macro‐RAFT agent for the block copolymers. ¹H NMR and gel permeation chromatography results confirmed the successful synthesis of these homopolymers and block copolymers. Kinetics studies indicated that the formation of both the homopolymers and the block copolymers were well defined. The pKa titration experiments suggested that the homopolymers and the related block copolymers have a similar pKa. The dynamic light scattering investigation showed that all of the block copolymers underwent a sharp transition from unimers to micelles around their pKa and the hydrodynamic diameter (D_h) was not only dependent on the molecular weight but also on the composition of the block copolymers. The polymer solution of PEG‐b‐PPPDEMA formed the largest micelle compare to the PEG‐b‐PDPAEMA and PEG‐b‐PDBAEMA with a similar molecular weight. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 1010–1022     

Effects of ultrasound on the desulfurization performance of hot coal gas over Zn-Mn-Cu supported on semi-coke sorbent prepared by high-pressure impregnation method

Zn-Mn-Cu/SC(U) sorbent was hydrothermally synthesized by ultrasound-assisted high-pressure impregnation method with semi-coke(SC)as support and the mixed solution of zinc nitrate,manganese nitrate and copper nitrate as active component precursors.The desulfurization performances of hot coal gas on the prepared sorbent at a mid-temperature of 500°C were tested in fixed-bed reactor.Morphology and pore structure of the prepared sorbent were also characterized by TEM,N2adsorption/desorption isotherms and XRD.For comparison,the sorbent of Zn-Mn-Cu/SC prepared by conventional high-pressure impregnation was also evaluated and characterized in order to study the effects of ultrasound treatment.Zn-Mn-Cu/SC(U) sorbent prepared by high-pressure impregnation under ultrasound-assisted condition showed a better desulfurization performance than Zn-Mn-Cu/SC.It could remove H2 S from 1000×10-6m3/m3 to 0.1×10-6m3/m3 at 500°C and maintained for 12.5 h with the sulfur capacity of 7.74%,in which both the breakthrough time and sulfur capacity were about 32% and 51% higher than those of Zn-Mn-Cu/SC sorbent.The introduction of ultrasound during high-pressure impregnation process greatly improved the morphology and pore structure of the sorbent.The ultrasonic treatment made particle size of active components smaller and made them more evenly disperse on semi-coke support,which provided more opportunities to contact with H2S in coal-based gases.However,there were no any difference in compositions and existing forms of active components on the Zn-Mn-Cu/SC and Zn-Mn-Cu/SC(U) sorbents.     

光纤中基于双布里渊增益线的受激布里渊散射快光

为了解决受激布里渊散射快光在高吸收区产生损耗的问题,通过分析普通单模光纤中双线泵浦产生的双布里渊增益线特性及在增益峰间实现脉冲的超光速传输理论,利用有限元法数值模拟了双布里渊增益线处受激布里渊散射引起的快光特性。结果表明,当频率分离因子大于0.596时,可以观察到双增益峰;当频率分离因子在1~5.25范围内时,两个泵浦波产生的双增益峰之间可以明显地产生快光;当频率分离因子为1.75时,在双布里渊增益线之间的最大时间提前可达25 ps。当频率分离因子为2.42时,三阶色散所对应的归一化色散长度为无穷大,三阶色散可以得到完全补偿;当频率分离因子大于2.464时,脉冲展宽因子趋近于1,可以实现无畸变传输,但时间提前量小于13.52 ps。本文的研究结论对于在布里渊增益区实现快光具有一定的理论意义,并对设计基于受激布里渊散射快光器件具有理论指导作用。     

Pb的过量值对溶胶-水热法合成钙钛矿型PZT反铁电陶瓷粉体的影响

采用溶胶-水热法合成了具有单一钙钛矿结构的PZT反铁电陶瓷粉体.根据课题组前期的实验结果,选取的水热反应温度为180℃,水热反应时间为24 h,矿化剂KOH的浓度为3 mol/L,探讨了Pb的过量值对合成PZT陶瓷粉体的影响.实验发现,Pb的过量值过低,不足以补偿反应过程中Pb的损失量,A位的Pb缺失易导致PZT粉体结晶度的下降,颗粒结晶不完整.随着Pb过量值的增加,颗粒结晶增强,结晶也越完整.当Pb过量增加到10;时,实验获得了结晶良好的PZT粉体.因此,本实验Pb的最佳过量值为10;.