具有算子与有界约束的无穷维规划问题的最优性条件

本文给出了当all-at-once方法用于求解最优控制问题而产生的一类同时具有算子和对部分变量具有简单界约束的无穷维最优化问题的一个一阶必要条件,构造了相应的信赖域子问题,据此,信赖域法可以用于求解无穷空间中的最优化问题。     

A generalized quasi-sum relations for oscillator strengths in transition arrays: theoretical study of the opacity of Ge plasmas

We present a simplified relativistic configuration interaction method (SRCI), by which all the energy levels and oscillator strengths in each transition array can be calculated. There exist generalized quasi-sum relations for the calculated oscillator strengths in the relevant transition arrays by the SRCI and by an unresolved transition array model (UTA). Based on UTA and the detailed configuration accounting (DCA), with a fully relativistic treatment incorporated with the quantum defect theory, the X-ray absorption spectra for any middle- and high-Z plasmas or composite plasmas can be calculated with much less computational efforts. The gross features of calculated spectra by DCA-UTA are in agreement with the relevant experimental measurements, except some detailed structures in some narrow spectral ranges. Such detailed structures can be calculated by SRCI incorporated with DCA-UTA. As an illustrative example, the absorption spectra of Ge plasmas are calculated by DCA-UTA-SRCI and are in agreement with the experimental opacity data. Therefore, the theoretical method (DCA-UTA-SRCI) verified by experimental measurements will not only be a basic tool to provide “precision” opacity data for the inertial confinement fusion research (ICF) and studies in stellar physics but also can be used to analyze the relevant diagnostic measurements for ICF plasmas.     

基于遗传算法和指标满意度求解的第三方物流企业物流中心选址方法

本利用AHP和模糊综合评价法评价物流中心选址的定性指标、用量化选址模型结合遗传算法计算定量指标，再藉助指标满意度求解把定性和定量的指标进行综合，从而为决策对物流中心选址做出科学的决策提供支持。     

资源有限的加权总完工时间单机排序问题

本讨论资源有限的加权总工时间单机排序问题，对现在仍为OPEN问题1｜pj=bj-ajuj，∑uj≤U｜∑wjCj给出了一个有关最优解中最优资源分配的重要性质，并利用该性质分别给出了三种情况bj=b,wj=w,aj=a；bj=b,wj=w,uj=u；aj=a,wj=w,uj=u的最优算法。     

固态金属中声子热传递的分子动力学模拟研究

固态金属中的热传递是声子和自由电子共同作用的结果。自由电子引起的热导率可以通过电导率,利用Wiedemann-Franz定律得到,声子引起的热导率目前仍然不能进行实验测量,只能借助其他方法来研究。本文采用非平衡分子动力学(NEMD)方法,用镶嵌原子方法(EAM)势能模型,模拟计算了不同厚度(1.760-10.56nm)金属镍薄膜中由于声子-声子作用引起的热导率。然后根据纳米厚度金属薄膜的热导率借助关联式推到宏观尺度下由于声子-声子作用引起的热导率。结果表明,对于纳米厚度金属薄膜,由于声子-声子作用引起的热导率比块体金属镍的热导率小一个数量级;薄膜厚度越小,声子-声子作用引起的热导率越小;对于块体金属镍,由于声子-声子作用引起的热导率约占其总热导率的33.0%左右。     

Study on the Reaction of Benzimidazolium Salt with Amine Compounds

The addition-hydrolysis reaction of benzimidazolium salt with some mono- and bifunctional amine nucleophiles is reported,and a novel method of biomimetic synthesis for formamides and heterocycle compounds is provided.     

温度对PSⅡCP4 7/D1/D2/Cytb559复合物荧光光谱特性的影响

采用激励光源为514.5 nm的分幅扫描单光子计数荧光光谱装置对经20℃、42℃和48℃不同温度处理后的反应中心复合物CP47/D₁/D₂/Cyt b559的荧光光谱特性进行了研究.经解析,获得不同温度处理后,CP47/D₁/D₂/Cyt b559复合物最大峰值未发生变化,均在682 nm,说明Chla670的能量都由Chla682接收,但损耗愈来愈小,在48℃时,损耗程度最小,而其荧光百分比未发生多大变化.振动副带～700 nm和～740 nm的中心波长都发生蓝移,在不同温度下分别为:20℃ 703 nm,749 nm;42℃ 697 nm,744 nm;48℃ 694 nm,740 nm.因此可以推测温度的升高,影响了CP47/D₁/D₂/Cyt b559色素蛋白的二级结构以及色素分子的空间位置,使最大峰值处的荧光强度逐渐降低,振动副带逐渐蓝移.42℃的温度已造成影响,48℃影响较大.     

掺杂两种荧光染料的有机红光电致发光器件

制作了掺杂rubrene和4-(dicyanomethylene)-2-t-butyl-6-(1,1,7,7-tetramethyljulolidyl-9,enyl)-4H-pyran(DCJTB)两种荧光染料的红光有机电致发光器件。N,N’-diphenyl-N,N’-bis(1-naphthyl)-(1,1’-biphenyl)-4,4’-diamine(NPB)和掺杂的Tri-(8-hydroxyquinoline)aluminum(Alq3)分别作为空穴和电子传输层。我们发现掺rubrene和DCJTB的器件性能与只掺DCJTB的器件性能相比有所提高。器件性能的改善是因为掺入的rubrene能够促进从Alq3到DCJTB的能量转移。根据荧光衰减曲线,计算出从Alq3到DCJTB、从Alq3到rubrene以及从rubrene到DCJTB的能量转移速率分别为1.04×109,3.89×109,2.79×109s-1。可以看出能量通过rubrene从Alq3到DCJTB的转移速率是能量直接从Alq3到DCJTB的2.7倍。     

A Quantum Chemical Study on Recognition of Nitro-phenols by Calix[n]arenes

A PM3 calculation in vacuum of the inclusion complexation ofo-, m-, p-nitro-phenol with calix[n]arenes is performedsuccessfully. The pathways for inclusion process are describedand the most probable structures of the 1:1 complex are soughtthrough a potential energy scan. The energy differences betweenthe inclusion complexes and the hosts, by calculation, show thatthe most stable complexation is calix[4]-p-nitro phenol andcalix[6]-m-nitro phenol.