氢掺杂单层石墨体系的晶格动力学研究

采用密度泛函理论研究了氢掺杂单层石墨（graphene）体系,并采用密度泛函微扰理论方法计算了体系局域振动模（LVMs）.结果显示,高频位置的LVMs数目与缺陷中氢原子数相等,而不同掺杂类型的LVMs频谱位置各不相同.研究结果及分析表明,LVMs测量是评估质子辐射下石墨样品的替位氢掺杂类型及其含量的有效方法,该方法可推广应用于研究其他掺杂体系. 关键词： 石墨 局域模式 晶格动力学     

新型负热膨胀氧化物材料的研究

综述了这年来国际上兴起的氧化物ZrW2O8,Y2W3O12等新型负热膨胀材料的研究及其进展。对研究此类负热膨胀氧化物的重要性,其优异的负热膨胀性能以及它的结构特点、机制及可能的应用作了论述。建议我国加大此项课题的研究力度。     

Analysis of the Electronic Vibrational Spectra of Bisanthene by Calculating Normal Modes

At 4.2 K, the quasiline fluorescence and fluorescence-excitation spectra (in the region of the S ₁ S ₀- and S ₂ S ₀ transitions) of bisanthene in n-hexane have been obtained. Using the MO/M8ST method, the calculation of the A _g normal modes in the S ₀, S ₁, and S ₂ electronic states was carried out for the bisanthene molecule; the relative intensities of the transitions in the corresponding vibronic spectra were also calculated. The analysis of the results of calculations and experiment made it possible to draw conclusions on the form of the modes for a number of normal vibrations which are active in the bisanthene vibronic spectra.     

Deformation parameter changes in fission mass yields within the systematic statistical scission-point model

The fission fragment mass-yields are evaluated for pre-actinide and actinide isotopes using a systematic statistical scission point model. The total potential energy of the fissioning systems at the scission point is presented in approximate relations as functions of mass numbers,deformation parameters and the temperature of complementary fission fragments. The collective temperature, Tcoll, and the temperature of fission fragments, Ti, are separated and the effect of collective temperature on mass yields results is investigated. The fragment temperature has been calculated with the generalized superfluid model. The sum of deformation parameters of complementary fission fragments has been obtained by fitting the calculated results with the experimental data. To investigate the transitions between symmetric and asymmetric modes mass yields for pre-actinide and heavy actinides are calculated with this model. The transition from asymmetric to symmetric fission is well reproduced using this systematic statistical scission point model. The calculated results are in good agreement with the experimental data with Tcoll= 2 Me V at intermediate excitation energy and with T_(coll)= 1MeV for spontaneous fission.Despite the Langevin model, in the scission point model, a constraint on the deformation parameters of fission fragments has little effect on the results of the mass yield.     

利巴韦林、磷酸氯喹、盐酸阿比多尔等抗病毒药物的红外光谱表征

自新冠肺炎(COVID-19)疫情爆发以来,国内外多家研究机构和企业都在加快推进新冠病毒(SARS-CoV-2)抗体药物的研发。药物多晶型限制了有效药物的研发进度。药物生产、存储和使用环境影响了药物的稳定性。红外光谱作为一种快速无损检测手段,可从振动光谱反映出药物结构、晶型甚至生产工艺上的差异大大提高了研发效率。首次以三种临床试验被认为治疗新冠肺炎有效药物：磷酸氯喹,利巴韦林和盐酸阿比多尔为例,利用傅里叶红外光谱仪测试得到它们在远红外(1～10 THz)和中红外(400～4 000 cm-1)波段的振动光谱。远红外光谱中,利巴韦林的特征峰位于：2.01,2.68,3.37,4.05,4.83,5.45,5.92,6.42和7.14 THz附近;磷酸氯喹的特征峰位于：1.26,1.87,2.37,3.06,3.78,5.09和6.06 THz附近;盐酸阿比多尔的特征峰位于：2.24,3.14,3.72,4.25和5.38 THz附近。结合密度函理论,选择B3LYP杂化泛函和6-311++G(d,p)基组,利用Crystal14和Gaussian16软件分析了光谱中所有特征峰对应的振动模式,实现了对振动光谱的精确指认。远红外波段,振动模式源自分子的集体振动。中红外波段,2 800 cm-1以下,振动模式主要源自基团的面内外弯曲和摇摆;2 800 cm-1以上,振动模式过渡为C—H,O—H和N—H键的面内伸缩。以考虑了周期性边界条件的晶体结构作为理论计算的初始构型,会让理论光谱与实验光谱更加吻合,尤其是在远红外波段和中红外400～1 000 cm-1的低频段。该研究对深入理解磷酸氯喹,利巴韦林和盐酸阿比多尔等抗病毒药物的药学特性,药物间相互作用,控制药物生产过程,指导药物存储和使用有重大意义。     

Coherent potential approximation for a disordered diatomic linear chain having diagonal and off-diagonal randomness

A coherent potential approximation (cpa) for a mixed diatomic linear chain including both mass and force constant changes has been developed. In this case an impurity atom substituted at a particular site in one of the sublattices couples with two nearest neighbour atoms in the other sublattices. The diatomic linear chain is therefore considered as a tetratomic linear chain, the size of the unit cell being twice the original. Thecpa density of states and the dielectric susceptibility have been calculated. The numerical values of the later have been calculated in theata (averaget-matrix approximation) limit. Comparison of these results with the experimental and other computer calculations show a qualitative agreement.     

多失效模式光电系统可靠性建模分析方法北大核心CSCD

系统可靠性建模分析是开展可靠性分配、预计、故障树分析及可靠性优化设计的基础。介绍了一种光电系统可靠性建模分析方法,针对光电系统中部分分系统具有多种失效模式且各失效模式均服从指数分布的特点,依据齐次马尔科夫理论,采用马尔科夫状态转移图方法建立了产品的可靠性模型,并给出解析表达式、数值计算方法和Monte Carlo仿真方法。最后,将其应用于某机载光电系统供电回路的实例分析中。采用两种计算方法及Monte Carlo仿真方法分别进行计算,并将结果进行对比分析,证明了该方法的正确性及可行性。     

钙钛矿结构中的简谐子软模

利用复合空间型方法,在自由边界条件下解出了钙钛矿结构有限尺寸晶体的简谐振动方程.计算结果给出了收敛的简谐子谱分布,并发现了许多简谐子软模.用这些软模花样说明了钛酸钡晶体冷却时发生具有a畴和c畴结构的铁电相变.理论表明铁电相变过程涉及屏蔽电荷的激发及其在界面的缓慢扩散,以最后得出各个电畴内部的均匀自发极化 关键词： 晶格动力学 简谐子 软模 钛酸钡     

非圆截面环流器等离子体对于高n理想磁流体气球模的最佳压强分布

本文假定等离子体局部压强梯度由理想磁流体高n气球模所限定,讨论了非圆截面环流器的最佳压强剖面。分析了椭圆及三角变形的效应,发现三角变形对提高稳定性很有利;q剖面对平均比压值及中心比压值都有强烈影响,而沿半径下降的q剖面对提高比压值很有利。     

操作参数对PEM燃料电池中水迁移的影响

质子膜内水分和阴极多孔电极中液态水含量是PEM燃料电池正常运行的控制因素。本文给出了一个用于研究PEM燃料电池内水迁移的稳态、等温、两相流模型。模型耦合了连续方程、动量守恒方程和物质守恒方程,以及水在质子膜中传递方程。运用试验结果验证了模型的有效性。分析模拟结果表明,增大系统操作压力、升高电池操作温度和降低加湿温度将会使质子膜中水的净迁移通量增大;增大操作压力、降低操作温度和升高加湿温度会增加阴极CTL与GDL界面上液态水含量。