PbTe纳米晶高压热电性能的研究

 利用自建的400 t四柱双缸液压机,研究了PbTe纳米晶在0~0.8 GPa压力范围内热电性能随压力的变化。实验结果表明：PbTe纳米晶电导率随压力的增加而增加,而热电动势随压力的增加而减小,两者随压力的变化具有可逆性;PbTe纳米晶具有极高的热电动势,在常压下达到565 μV/K,在0.8 GPa压力下,材料的电导率为常压下的4倍,热电动势仅降低20%,功率因子则达到常压下的3倍。研究表明,高压能显著提高PbTe纳米晶的热电性能。利用第一性原理计算了0.4~4.0 GPa压力范围内材料的简约费米能级,计算结果与实验结果相吻合。     

时频字典学习的单通道语音增强算法

针对以往语音增强算法在非平稳噪声环境下性能急剧下降的问题,基于时频字典学习方法提出了一种新的单通道语音增强算法。首先,提出采用时频字典学习方法对噪声的频谱结构的先验信息进行建模,并将其融入到卷积非负矩阵分解的框架下;然后,在固定噪声时频字典情况下,推导了时变增益和语音时频字典的乘性迭代求解公式;最后,利用该迭代公式更新语音和噪声的时变增益系数以及语音的时频字典,通过语音时频字典和时变增益的卷积运算重构出语音的幅度谱并用二值时频掩蔽方法消除噪声干扰。实验结果表明,在多项语音质量评价指标上,本文算法都取得了更好的结果。在非平稳噪声和低信噪比环境下,相比于多带谱减法和非负稀疏编码去噪算法,本文算法更有效地消除了噪声,增强后的语音具有更好的质量。     

Band Alignment for Ambipolar-Doping of Sn_xZn_(1-x) Te Alloys

Using the first-principles band-structure method and a special quasirandom structure(SQS) approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.     

全原子分子动力学模拟研究丙氨酸二肽水溶液的结构和氢键作用

采用全原子分子动力学模拟研究了丙氨酸二肽分子在水溶液中的结构和氢键作用。径向分布函数和氢键统计用于分子动力学模拟的分析。从径向分布函数（RDF）发现不同类型的强氢键显示出不同的形成能力,而体系中的C−H•••O弱相互作用较为明显,也不能忽略。氢键统计分析的结果也证实了这一点。分子内距离、回转半径和骨架二面角用于表征丙氨酸二肽分子在水溶液中的构象变化。丙氨酸二肽分子在水溶液中的柔顺性较好,构象在折叠和伸展之间相互转换。     

The QE numerical simulation of PEA semiconductor photocathode

Several kinds of models have already been proposed to explain the photoemission process. The exact photoemission theory of the semiconductor photocathode was not well established after decades of research. In this paper an integral equation of quantum efficiency (QE) is constructed to describe the photoemission of positive electron affinity (PEA) of the semiconductor photocathode based on the three-step photoemission model. Various factors (e.g., forbidden band gap, electron affinity, photon energy, incident angle, degree of polarization, refractive index, extinction coefficient, initial and final electron energy, relaxation time, external electric field and so on) have an impact on the QE of the PEA semiconductor photocathode, which are entirely expressed in the QE equation. In addition, a simulation code is also programmed to calculate the QE of the K₂CsSb photocathode theoretically at 532 nm wavelength. By and large, the result is in line with the expected experimental value. The reasons leading to the distinction between the experimental and theoretical QE are discussed.     

Simulation study of neutrino nucleus cross section measurement in a segmented detector at a spallation neutron source

Knowledge of ν_e-Fe/Pb differential cross sections for ν_e energy below several tens of MeV scale is believed to be crucial in understanding supernova physics. In a segmented detector at a spallation neutron source, ν_e energy reconstructed from the electron range measurement is strongly affected because both multiple scattering and electromagnetic showers occur along the electron passage in target materials. In order to estimate these effects, a simulation study has been performed with a cube block model assuming perfect tracking precision. The energy spectrum distortion is observed to be proportional to the atomic number of the target material. Feasibility of unfolding the distorted ν_e energy spectrum is studied for both Fe and Pb. An evaluation of the statistical accuracy attainable is therefore provided for a segmented detector.     

Density measurement through elastic electron scattering with a gaseous target at the Jefferson Lab

We report the density measurement through e-³He elastic scattering with a 1.23 GeV electron beam in Jefferson Lab experiment E06-010. The extracted ³He density is (9.26±0.06) amagats and the N₂/³He ratio is (1.49±0.08)%. In addition, these results are consistent with the deduced target densities based on pressure broadening measurement.     

�߾�������ʽ��Դ�����ܲ��Լ���Ӧ��

引进了美国GAMMA公司的高精度数字式可调标准光源RS-5B,并对其性能参数进行了测试。结果表明,该光源光强空间分布非常稳定,在光强大于0.001μW•cm-2时,复位性优于1%;在光强大于0.01μW•cm-2时,稳定性优于0.5%。其输出光强与标称值呈线性分布关系。这些优良的参数和特性满足聚变物理标定研究中对标定源的需求,为物理实验数据分析和计算模拟提供了条件。     

高压下BaHfO3电子结构与光学性质的第一性原理研究

从第一性原理出发,在局域密度近似下,采用基于密度泛函理论的平面波超软赝势计算方法系统地研究了高压对BaHfO₃电子结构与光学性质的影响.能带结构分析表明;无压强和施加正压强作用时,BaHfO₃为直接带隙绝缘体,而施加负压强时,BaHfO₃则转变为间接带隙半导体;BaHfO₃的带隙随压强增加而减小,且具有明显的非线性关系.对光学性质的分析发现:施加正压强后,光学吸收带边产生蓝移;负压强作用时介电函数虚部尖峰减少,光学吸收带边产生红移;施加压强后BaHfO₃的静态介电常数和静态折射率均增大.上述研究表明施加高压有效调制了BaHfO₃的电子结构和光学性质,计算结果为BaHfO₃光电材料的设计与应用提供了理论依据.     

分子动力学研究抑制剂pDI6W与MDM2的相互作用机制

p53-MDM2相互作用已经成为治疗癌症药物设计的重要靶标.本文采用分子动力学模拟和MM-PBSA(molecular mechanics-Possion-Boltzmann surface area)方法计算了肽类抑制剂pD16W与MDM2的结合自由能,结果证明范德华作用是pD16W与MDM2结合的主要力量.相关矩阵的计算结果表明pD16W的结合主要诱导了MDM2内部的反相关运动.基于成对残基的自由能分解计算不仅证明pD16W的5个残基Phe19′,Trp22′,Trp23′,Leu26′和Thr27′能够与MDM2产生较强的相互作用,而且确认了CH-π,CH-CH和π-πc相互作用驱动了pD16W在MDM2疏水裂缝中的结合.这为抗癌药物的设计提供了理论上的指导.