ε-CL-20/F_(2311) PBXs力学性能和结合能的分子动力学模拟

本文应用分子动力学(MD)模拟方法,研究高能量密度化合物六硝基六氮杂异伍兹烷(ε-CL-20)与常用高聚物粘结剂F2311所构成的CL-20/F2311高聚物粘结炸药(PBXs)的力学性能和结合能随温度和高聚物浓度而变化的规律.结果表明,添加高聚物于主体炸药中,使其弹性模量减小,表明刚性减小,弹性增大,机械力学性能大为改善;在一定范围内,随高聚物F2311在PBXs中浓度的增加,体系结合能从正值变为负值,而随温度升高,体系的结合能变化不是很明显.     

部分相干圆刃型位错光束在生物组织中的偏振特性

以推导的在生物组织中部分相干圆刃型位错光束传输时的交叉谱密度矩阵元,研究了传输中不同光束参数(光束波长λ、位错数目n_dis、空间自相关长度σ_yy)对不同场点之间偏振特性的影响。部分相干圆刃型位错光束波长和位错数目不影响偏振态的初始值,而不同空间自相关长度的光束初始偏振态不同。随着传输距离增加,空间同一点的偏振态经历明显的起伏变化后最终趋于与源处一致,空间不同两点间的偏振态最终趋于一不同于初始值的定值。与远红外光和紫外光相比,可见光和近红外光更适合作为生物医学疾病诊疗的目标光束。位错数目越大,各偏振特征参量极值间距越大。空间自相关长度σ_yy与σ_xx的相对大小会影响偏振度的大小及变化趋势。     

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V<sup>2+（X=Cl,Br） systems

This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ .     

F-P腔不同扫频段透射谱锁频精度实验

针对窄线宽激光器输出谱线窄,难以被锁定的情况,利用F-P腔特有极窄线宽、高精细度特性对激光器谱线线宽实施压窄及频率锁定。通过设计实验方案并搭建锁频测试平台,利用F-P腔外部光反馈将窄线宽半导体激光器线宽压窄来提高锁频精度。通过监测正弦波调制下F-P腔对于4种不同直流电压下激光PZT扫频段的透射谱线,并对其分别进行解调和锁频精度测试,得到直流高压放大器电压为73 V时对窄线宽激光器进行扫频,激光器反馈锁频精度最高可达1.5 MHz。     

线刃型位错高斯光束在生物组织中偏振态的变化

基于广义惠更斯-菲涅尔原理,推导了生物组织传输中线刃型位错高斯谢尔模型光束交叉谱密度矩阵元的解析表达式,并比较了不同束腰宽度ω_0x、离轴距离d、刃型位错斜率p、空间相关长度σ_yy、σ_xy对光束轴上偏振度P(0,0,L)、方位角θ(0,0,L)和椭圆率ε(0,0,L)的影响。研究表明,线刃型位错高斯谢尔模型光束ω_0x越大,d越大,p越小,P(0,0,L)和ε(0,0,L)变化越大且极值越小。σ_xy越大,P(0,0,L)、ε(0,0,L)和θ(0,0,L)的绝对值越大。当σ_yy>σ_xx时,源处θ<0,反之θ>0。σ_yy与σ_xx差值绝对值越小,P(0,0,L)、θ(0,0,L)和ε(0,0,L)的极值越大。随传输距离增大,P(0,0,L)、θ(0,0,L)和ε(0,0,L)最终趋于稳定。     

Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl6)4- coordination complex in MCl:V2+ (M=Na, K, Rb) systems

By simulating the electron paramagnetic resonance (EPR) and optical spectra on the basis of the 120×120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl:V2+ (M=Na, K, Rb) systems at 77 K, 195 K and RT (room temperature 295 K or 302 K), respectively. The theoretical results indicate that there exists a compressed distortion in MCl:V2+ systems. Meanwhile, it finds that the structure parameters R1, R2 and |△R| (= R1-R2) increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs.△R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.     

Comparative analysis of energy-level splitting of Pr3＋ doped in LiYF4 and LiBiF4 crystals： a complete energy matrix calculation

Based on the combination of Racah's group-theoretical consideration with Slater's wavefunction, a 91 × 91 complete energy matrix is established in tetragonal ligand field D_2d for Pr³⁺ ion. Thus, the Stark energy-levels of Pr³⁺ ions doped separately in LiYF₄ and LiBiF₄ crystals are calculated, and our calculations imply that the complete energy matrix method can be used as an effective tool to calculate the energy-levels of the systems doped by rare earth ions. Besides, the influence of Pr³⁺ on energy-level splitting is investigated, and the similarities and the differences between the two doped crystals are demonstrated in detail by comparing their several pairs of curves and crystal field strength quantities. We see that the energy splitting patterns are similar and the crystal field interaction of LiYF₄:Pr³⁺ is stronger than that of LiBiF₄:Pr³⁺.     

ε-CL-20/F2311 PBXs力学性能和结合能的分子动力学模拟

本文应用分子动力学(MD)模拟方法, 研究高能量密度化合物六硝基六氮杂异伍兹烷(ε-CL-20)与常用高聚物粘结剂F2311所构成的CL-20/F2311高聚物粘结炸药(PBXs)的力学性能和结合能随温度和高聚物浓度而变化的规律. 结果表明, 添加高聚物于主体炸药中, 使其弹性模量减小, 表明刚性减小, 弹性增大, 机械力学性能大为改善; 在一定范围内, 随高聚物F2311在PBXs中浓度的增加,体系结合能从正值变为负值, 而随温度升高,体系的结合能变化不是很明显.     

对比分析三角Pr3+中心在CsCdBr3和GdCl3晶体中的能级分裂

以Racah的群表示论和Slater的波函数理论为基础,分别建立了4f2组态离子Pr3+在三角晶体场C3v和C3h中的91×91完全能量矩阵,并对Pr3+离子掺杂在卤化物CsCdBr3和GdCl3中的Stark能级做了计算与分析. 结果显示计算值与实验值吻合很好,表明在分析由稀土离子掺杂体系的能级分裂时,完全能量矩阵方法是有效的方法. 此外,将两种具有不同点群对称的体系的能级分裂情况作了比较,结果显示六阶晶体场参量对能级分裂的影响是不能忽略的,而且CsCdBr3:Pr3+和GdCl3:Pr3+将产生不同程度的畸变.     

高温下黑索金（RDX）热分解动力学模拟

应用分子动力学模拟方法研究了黑索金(RDX)在纯高温下的分解机理, 研究结果表明RDX初始分解机理主要为N-N键的断裂形成NO2分子, 然后发生H原子转移反应形成H2O, HONO, HO和NO分子; 通过对RDX热分解反应物和生成物的研究结果表明N2和H2O分子是RDX分解过程中最稳定的生成物, NO2, HNO3, NO, NO3和HONO分子为RDX热分解过程中的中间产物; 在高温4500K, CO, CO2和OH分子出现的频率逐渐提高, 表明这几种分子在高温下更容易形成.