Tl掺杂对InI禁带宽度和吸收边带影响的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了未掺杂与不同浓度的Tl原子取代In原子的In1-xTlxI超胞模型,分别对模型进行了几何优化、能带分布、态密度分布和吸收光谱的计算.结果表明:Tl掺杂浓度越小,In1-xTlxI形成能越低,晶体结构越稳定;Tl的掺入使得InI体系导带向高能方向移动,而价带顶位置基本没变,导致禁带宽度变宽,InI吸收光谱出现明显蓝移现象.     

Double heavy tri-hadron bound state via delocalized π bond

The number of exotic candidates that are beyond the conventional quark model has increased dramatically over recent decades.Some of these can be viewed as analogues of the deuteron.Similarly,the existence of the triton indicates that bound states formed by three hadrons could also exist.To illustrate this possibility,we study the DD~*K and■systems using the Born-Oppenheimer approximation.To leading order,only one-pion exchange potentials are considered.This means that the three constituents share one virtual pion.This is similar to the role of the delocalizedπbond for the formation of benzene in chemistry.After solving the Schr?dinger equation,we find two three-body DD~*K and■ bound states with masses 4317.92~_(-6.55)(+6.13)Me V and11013.65_(-8.84)~(+8.49)Me V,respectively.The masses of their ■and■ analogues are 4317.92~_(-6.55)(+6.13)Me V and11013.65_(-9.02)~(+8.68)Me V,respectively.From the experimental side,the ■bound state could be found by analyzing the current world data on the B→J/ψππKprocess,by focusing on the J/ψπK channel.     

考虑绿色等级和递送时间的双渠道绿色供应链

考虑了双渠道绿色供应链的定价决策问题.在集中式、分散式和协调合同条件下分别建立了双渠道绿色供应链的最优定价模型,给出了零售商和供应商的最优定价策略.研究表明,引入利润共享合同后零售商和供应商都会比在分散式决策下获得更多的利润.最后通过数值算例对不同条件下的模型进行了比较.     

纳米多孔Al2O3薄膜的制备及其光致发光

利用二次阳极氧化法在室温条件下制备了多孔氧化铝薄膜.采用扫描电镜、能量色散谱和X射线衍射对空气环境中600℃退火处理的多孔氧化铝薄膜进行了表面形貌、成分和结晶形式分析,结果表明多孔氧化铝薄膜孔阵排列有序、孔径大小一致,含有微量的C元素且为非晶态结构.在340nm的光激发条件下,多孔氧化铝薄膜出现峰值位于470nm的蓝绿发光带.通过分析得出,此光致发光带与草酸根离子发光基团有关.     

Cardiac magnetic source imaging based on current multipole model

It is widely accepted that the heart current source can be reduced into a current multipole. By adopting three linear inverse methods, the cardiac magnetic imaging is achieved in this article based on the current multipole model expanded to the first order terms. This magnetic imaging is realized in a reconstruction plane in the centre of human heart, where the current dipole array is employed to represent realistic cardiac current distribution. The current multipole as testing source generates magnetic fields in the measuring plane, serving as inputs of cardiac magnetic inverse problem. In the heart-torso model constructed by boundary element method, the current multipole magnetic field distribution is compared with that in the homogeneous infinite space, and also with the single current dipole magnetic field distribution. Then the minimum-norm least-squares (MNLS) method, the optimal weighted pseudoinverse method (OWPIM), and the optimal constrained linear inverse method (OCLIM) are selected as the algorithms for inverse computation based on current multipole model innovatively, and the imaging effects of these three inverse methods are compared. Besides, two reconstructing parameters, residual and mean residual, are also discussed, and their trends under MNLS, OWPIM and OCLIM each as a function of SNR are obtained and compared.     

悬浮固化分散液液微萃取-毛细管电泳法测定水中磺酰脲类除草剂

建立了悬浮固化分散液液微萃取-毛细管电泳法同时测定水中磺酰脲类除草剂残留的方法。以十二醇为萃取剂、甲醇为分散剂,采用悬浮固化分散液液微萃取技术对水样进行分离提取,并结合毛细管电泳法进行测定。该方法可以有效提取、分离、检测水中残留的微量苯磺隆、吡嘧磺隆、苄嘧磺隆等9种磺酰脲类除草剂,各待测物在10.0~1000 μg/L范围内线性关系良好,相关系数r≥0.992,方法检出限为2.40~7.50 μg/L,方法精密度为6.55%~13.9%。将该方法用于实际水样的测定,取得了较满意的结果,加标回收率为82.0%~104%。该方法简便快速,适合水中磺酰脲类除草剂的同时测定。     

有机官能团性质鉴定设计型实验教学探索

对有机化合物性质实验的实验内容、教学方法、考核方式等全面改革。将传统的单独的验证型实验整合为综合的鉴定设计型实验,学生自主讲解并自行设计未知化合物的鉴定方案,通过多元化的考核方式评定学生的实验成绩,重视对学生实验操作技能、创新能力等综合科学素养的培养,达到了满意的教学效果。     

离子液体改性白炭黑及性能表征

采用离子液体1-烯丙基-3-甲基氯化咪唑(AMI)改性白炭黑(SiO2).通过傅里叶红外光谱(FT-IR),X射线衍射(XRD),X射线光电子能谱(XPS),热失重分析仪(TGA),扫描电镜(SEM),接触角仪,BET比表面积和孔径分析仪,对改性前后白炭黑的微观结构以及性能进行表征.结果表明,经AMI改性后,白炭黑粒子间的相互作用明显减小,团聚倾向减弱,在橡胶复合材料基体中的分散性提高.AMI改性白炭黑疏水性增强,接触角由12.7°增加到80.5°,比表面积由67.84cm2/g增加到124.28cm2/g.改性前后,白炭黑晶型结构变化不大,仍为无定形态.     

考虑模型不确定的TBP养老金的鲁棒最优投资策略研究

以目标收益养老金计划(TBP)模型研究鲁棒最优投资问题, 其中养老金管理者对模型参数不确定带来的风险是模糊风险厌恶的. 养老金管理者为规避风险和增加收益将投资于无风险资产和风险资产. 考虑连续时间情形, 假设养老金计划参保人的缴费是确定的, 而参保人的收益给付是确定目标收益给付, 资金账户的收益风险由不同代际的参保人共同承担, 同时考虑随机工资及其与金融市场的相关性. 以参保人退休后养老金给付偏离目标的风险和代际之间风险分担的组合最小化为投资决策目标, 并采用指数函数的形式描述实际给付与目标给付的偏离, 利用随机最优控制方法, 建立相应的HJB方程并求解得到最优投资收益策略和最优给付策略的解析解. 通过数值示例分析了模型参数对最优投资和最优给付策略的影响.     

低压段DHPM作用对木瓜蛋白酶结构影响的荧光光谱分析

以荧光光谱为检测手段研究了低压段(60～100 MPa)动态高压微射流作用(DHPM)对木瓜蛋白酶(Papain)分子结构的影响。结果显示,在60～100 MPa下经DHPM处理后,Papain,Tyr残基和Trp残基荧光强度均有不同程度降低,且随着处理压力的增加,Papain,Tyr残基和Trp残基的荧光强度逐渐增大,Papain,Trp残基荧光发射峰的位置分别从未处理时的334和277.5 nm逐渐红移至100 MPa处理后的335和278.5 nm;在0～4 ℃放置24 h后,Papain,Tyr残基和Trp残基的荧光光谱均基本保持了0 h时的变化趋势。表明低压DHPM处理后,Papain中Trp残基逐渐暴露出来,并形成了较为稳定的新分子构象。