C-Mg掺杂GaN电子结构和光学性质的第一性原理研究

基于密度泛函理论第一性原理的方法,计算了GaN、C单掺、Mg单掺和C-Mg共掺体系的电子结构和光学性质,计算结果表明:掺杂后,GaN体系的晶格发生畸变,有利于光生空穴-电子对的分离,C-Mg共掺体系结构最稳定,掺杂体系的禁带宽度均减小,其中C-Mg共掺体系的禁带宽度最小,在禁带中引入了杂质能级,说明掺杂可有效降低电子跃迁所需的能量.在光学性质方面,掺杂后,GaN在低能区介电峰和吸收峰均发生红移,且静介电常数增大;其中C-Mg共掺体系的对可见光的吸收最强,极化能力最强,因此C-Mg共掺将有望提高GaN在光催化性能和极化能力.     

CO2在气体水合物结构特性的固体核磁共振波谱与拉曼光谱实验研究

天然气水合物是蕴含着巨大能源潜力的非常规能源,2017年和2020年两次我国南海探索性试采的成功,加快了天然气水合物项目的进展。二氧化碳置换开采法,既能开发CH₄,又能封存CO₂。同时水合物法分离烟气中CO₂具有很好的应用前景,而CO₂在气体水合物的微观结构和特性尚不明确,实际应用存在一定的未知影响。为了考察其特性,利用13C固体核磁技术（NMR）和拉曼光谱（Raman）进行CO₂置换CH₄水合物、合成13CO₂-H₂-CP混合水合物实验表征,讨论CO₂在水合物中的定量问题,研究CO₂分子在笼型结构中的分布,探讨CO₂分子在气体水合物中的结构类型和特性。结果表明：（1）利用Raman费米低频共振1 277.5 cm-1峰积分得到CO₂在I型大笼（51262笼）的占有率为0.978 2,CH₄在Ⅰ型小笼（512笼）和大笼（51262笼）的占有率为0.059 3和0.009 5,水合数7.61,Raman费米高频共振1 381.3 m-1峰积分得到CO₂在51262笼的占有率为0.984 3,CH₄在512笼和51262笼的占有率为0.023 7和0.003 3,水合数7.70,CO₂几乎占满了大笼,CO₂气体的加入会导致水合物中,CH₄的大、小笼占有率均大幅度降低,置换后水合数略低于纯甲烷水合物,未标记的CO₂水合物在核磁中较难测出信号,CO₂气体置换后CH₄在小笼的占有率仅0.097 5,大笼占有率为0.317 2,两种方法差异主要原因为核磁的CO₂未出峰。（2）利用拉曼费米低频共振1 273.4 cm-1峰积分得到H₂、CO₂在512笼、CP在51262的占有率分别为0.124 8,0.304 2和0.997 8,水合数9.16;Raman费米高频共振1 380.6 cm-1峰积分得到H₂、CO₂在512笼、CP在51262的占有率分别为0.123 6,0.577 1和0.985 1,水合数7.12。13C标记CO₂分子在水合物中达到较好的固体核磁分辨率,首次确认CO₂在Ⅱ型小笼中的化学位移为124.8 ppm,计算得到CO₂的小笼占有率为0.783 1,CP的大笼占有率为0.971 8,水合数6.70,Raman高频频费米共振峰（1 380.6 cm-1）定量计算与13C NMR结果更接近。（3）对CO₂的13C NMR化学位移进行了归属,并结合Raman与13C NMR的对比分析,为CO₂水合物的13C NMR研究和拉曼定量提供参考。     

Evaluation of ultrasound-assisted L-histidine marination on beef M. semitendinosus: Insight into meat quality and actomyosin properties

This paper aimed to evaluate the effects of ultrasound-assisted _L-histidine marination (UMH) on meat quality and actomyosin properties of beef M. semitendinosus. Our results found that UMH treatment effectively avoided excessive liquid withdrawal, and disrupted myofibril integrity by modifying the water distribution and weakening connection of actin-myosin with increased muscle pH. The ultrasound-treated sample provided more opportunity for the filtration of _L-histidine to intervene the isoelectric point and conformation of muscle protein. The activated caspase-3 and changes of ATPase activity in UMH-treated meat accelerated the postmortem ageing, and _L-histidine might competitively inhibit the actin-myosin binding by the imidazole group. UMH decreased the surface hydrophobicity by shielding hydrophobic area and unfolding the actomyosin structure. In addition, the increased actomyosin solubility with smaller particle size enhanced the SH content for better cross-linking of myosin tail, and formation of heat-set gelling protein structure. Therefore, UMH treatment manifested the potential to improve beef quality.     

后寨喀斯特流域结构与放水脉冲试验研究

本文首先对后寒喀斯特流域结构进行分析，并划分了４个水文地貌功能区，然后通过流域内进行的大型放水脉冲试验，探讨了人工放水脉冲水文稿响应过程与流域结构的关系。     

Bimetallic neutral palladium (II) bis(dithiolene) complex: Unusual synthesis,structural and theoretical study

The unusual synthesis of the dimeric dithiolene complex [(PPh₃)Pd(ethylene-1,2-dithiolate)]₂ (1), containing the simplest dithiolene ligand, has been achieved through the reaction between tetrathiafulvalene (TTF) and Pd(PPh₃)₄. The complex shows a folded structure in the solid state, according to single crystal X-ray analysis performed on crystals grown from two different system solvents and conditions, with a central [Pd₂S₂] ring folded about the S···S hinge by 67.9°. The optimized geometry at the DFT level is in excellent agreement with the experimental structure. Moreover, TD-DFT calculations allowed the assignment of the low energy band arising at 576 nm to the HOMO→LUMO transition, between frontier orbitals having mixed metal and dithiolene character.     

Gravitational instability of the primordial plasma: Anisotropic evolution of structure seeds

We study how the presence of a background magnetic field, of intensity compatible with current observation constraints, affects the linear evolution of cosmological density perturbations at scales below the Hubble radius. The magnetic field provides an additional pressure that can prevent the growth of a given perturbation; however, the magnetic pressure is confined only to the plane orthogonal the field. As a result, the “Jeans length” of the system not only depends on the wavelength of the fluctuation but also on its direction, and the perturbative evolution is anisotropic. We derive this result analytically and back it up with direct numerical integration of the relevant ideal magnetohydrodynamics equations during the matter-dominated era. Before recombination, the kinetic pressure dominates and the perturbations evolve in the standard way, whereas after that time magnetic pressure dominates and we observe the anisotropic evolution. We quantify this effect by estimating the eccentricity ?   of a Gaussian perturbation in the coordinate space that was spherically symmetric at recombination. For a perturbations at the sub-galactic scale, we find that ?=0.7$?=0.7$ at z=10$z=10$ taking the background magnetic field of order 10⁻⁹${10}^{-9}$ gauss.     

Population turnover and adaptation in heterogeneous environments

We study adaptive dynamics in a structured population model of asexual individuals which takes into account environmental heterogeneity among the subpopulations. The key purpose of the present work is to address how population turnovers, i.e. extinction events followed by recolonization, affect the rate of fixation of advantageous mutations. This model is a generalization of our previous model to address the interplay between environmental correlation and evolutionary forces on the adaptive process. The incorporation of population turnovers into the model enables us to make a direct correspondence between the model and host-parasite dynamics (epidemiological models). Strikingly, contrary to the intuitive and usual deleterious effect associated to extinction events, it is observed that population turnovers can in fact speed up adaptation as heterogeneity rises. On the other side, in nearly homogeneous population turnovers have a neutral effect on fixation rates, but a detrimental outcome is also achieved when extinction events become very common. In resume, population turnover outcomes on fixation rates of advantageous mutations are strongly influenced by the selective correlation among the subpopulations (demes).     

Adsorption of fluids on solid surfaces: A route toward very dense layers

Adsorption of Xe on single planar walls is investigated in the frame of a density functional theory. The strength of the adsorbate-substrate attraction is changed by considering surfaces of Cs, Na, Li, and Mg. The behavior is analyzed by varying the temperature T (between the triple point T_t and the critical T_c) and the coverage Γ_?${\Gamma }_{?}$. The obtained adsorption isotherms exhibit a variety of wetting situations. Density profiles are reported. It is shown that for strongly attractive surfaces the adsorbed liquid becomes very dense reaching densities characteristic of solids.     

Magnetic properties and structural characterization of Sr2RuHoO6 complex perovskite

We report an experimental study of the crystallographic lattice, morphologic characteristics and magnetic feature of Sr₂RuHoO₆ complex perovskite, which is used as a precursor in the fabrication process of the superconducting ruthenocuprate RuSr₂HoCu₂O₈. The samples were produced through the standard solid state reaction. A Rietveld refinement of experimental X-ray diffraction patterns shows that the material crystallizes in a monoclinic structure, which belongs to the P21/n (#14) space group, with lattice parameters a=5.7719(6) Å, b=5.8784(5) Å, c=8.1651(9) Å, and tilt angle β=90.200°. Magnetic susceptibility measurements reveal the occurrence of an antiferromagnetic ordering for a Néel temperature T_N=10.1 K. From the Curie-Weiss fitting of the paramagnetic regime we obtain an effective magnetic moment of 11.31 μ_B.     

不同处理条件对乳铁蛋白构象的影响研究

运用荧光、圆二色谱及紫外光谱手段,研究了六种不同物理或化学条件处理后,牛乳铁蛋白(Bovine lactoferrin,bLF)三级、二级结构及二硫键的变化。荧光结果显示:6mol.L-1盐酸胍、8mol.L-1尿素和50mmol.L-1二硫苏糖醇三种处理后bLF溶液的最大发射波长从333nm红移至354nm,疏水基团大量暴露,三级结构发生明显变化;100℃加热5min、超声(450W,5s,6个脉冲)、1%巯基乙醇处理后,bLF溶液荧光强度明显减弱,最大发射波长几乎无变化。圆二色谱结果表明:经盐酸胍处理,bLF中α-螺旋结构消失,其余五种处理,二级结构的变化较小。紫外光谱数据表明:二硫苏糖醇对bLF二硫键破坏最严重,超过总二硫键含量的55%,超声次之,盐酸胍、巯基乙醇和加热破坏较少。结果对进一步明确乳铁蛋白的构效关系提供了一定的依据。