First-principles study of fundamental properties and electronic structure of alloys

We have performed first-principles calculations using full-potential augmented-plane-wave method to investigate the fundamental properties of the Cd_1–xZn_xTe alloys. The composition dependence of the lattice constant and the bulk modulus have been estimated from total energy calculations. By means of the analytical fitting the band structures in the vicinity of the Brillouin center a complete set of effective electron- and hole-masses have also been derived. In order to further understand the effects of the chemical bonding on the above macroscopic properties we then studied the relaxation behaviors and the changes of the electronic states upon alloying for x=0.25 system. The results presented here yield a general understanding of the fundamental properties for the Cd_1–xZn_xTe crystals studies.     

α-Actinin involvement in Z-disk assembly during skeletal muscle C2C12 cells in vitro differentiation

α-Actinin is involved in the assembly and maintenance of muscle fibers. α-Actinin is required to cross-link actin filaments and to connect the actin cytoskeleton to the cell membrane and it is necessary for the attachment of actin filaments to Z-disks in skeletal muscle fibers and to dense bodies in smooth muscle ones. In addition to its mechanical role, sarcomeric α-actinin interacts with proteins involved in a variety of signaling and metabolic pathways.The aim of this work is to monitor Z-disk formation, in order to clear up the role of sarcomeric α-actinin in undifferentiated stage, after 4 days of differentiation (intermediate differentiation stage) and after 7 days of differentiation (fully differentiated stage). For this purpose, C2C12 murine skeletal muscle cells, grown in vitro, were analyzed at three time points of differentiation.Confocal laser scanner microscopy and transmission electron microscopy have been utilized for α-actinin immunolocalization.Both techniques reveal that in undifferentiated cells labeling appears uniformly distributed in the cytoplasm with punctate α-actinin Z-bodies. Moreover, we found that when differentiation is induced, α-actinin links at first membrane-associated proteins, then it aligns longitudinally across the cytoplasm and finally binds actin, giving rise to Z-disks. These findings evidence α-actinin involvement in sarcomeric development, suggesting for this protein an important role in stabilizing the muscle contractile apparatus.     

α-Al_2O_3比表面积标准物质的研制

选择市售α-Al2O3粉体作为比表面积标准物质候选材料,采用交叉缩分方法对标准物质样品进行分装。检验结果表明α-Al2O3标准物质样品具有良好的均匀性和稳定性(18个月)。采用国际公认的氮气物理吸附BET方法,联合测量能力经过确认的8家实验室对α-Al2O3标准物质样品进行定值,标准值比表面积为5.47 m2/g,不确定度为0.22 m2/g(k=2)。     

饮用水中三氯甲烷与其他氯消毒副产物在活性炭上的吸附竞争研究

通过等温吸附实验,探究了三氯甲烷（CHCl₃）与二氯一溴甲烷（CHBrCl₂）、二氯乙酸（Cl₂CHCOOH）在活性炭上的竞争吸附关系,同时探究了在低浓度条件下CHBrCl₂和Cl₂CHCOOH浓度变化对活性炭吸附CHCl₃的影响。实验结果表明,活性炭吸附CHCl₃和CHBrCl₂符合Freundlich模型,对Cl₂CHCOOH的吸附符合Langmuir模型;活性炭对3种消毒副产物均为优先吸附,吸附能力由大到小依次为CHBrCl₂、CHCl₃、Cl₂CHCOOH;低浓度条件下,活性炭对消毒副产物的吸附效果随体系中物质种类的增加而降低;低浓度条件下,Cl₂CHCOOH的浓度变化对CHCl₃的吸附效果影响不大,但吸附效果随水体中CHBrCl₂浓度的升高而降低。     

First-principles study on the origin of optical transitions to be associated with F colour centers for PbWO4 crystals

The electronic structures of PbWO₄ crystals containing F type color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F⁺ centers have donor energy level in forbidden band. Their optical transition energy are 1.84 eV, 2.21 eV, respectively, which corresponds to the 680 nm, 550 nm absorption bands. It predicts that the 680 nm, 550 nm absorption bands originate form the F and F⁺ centers in PbWO₄ crystals.     

α-苯甲胺基-β-(3-吲哚基)-丙酸甲酯的合成

以L-色氨酸为原料经过4步得到α-苯甲胺基-β-(3-吲哚基)-丙酸甲酯,它是一种具有潜在的抗肿瘤活性的吲哚二酮哌嗪化合物的中间体,首先通过“酰氯法”合成L-色氨酸甲酯盐酸盐,再脱去盐酸,与苯甲醛发生缩合反应形成希夫碱,最后选择性还原,得目的产物,得率54.9%.     

基于密度泛函理论的C_(24)H_(38)O_4分子外场效应研究

各种环境毒物危害着人类的健康,塑化剂更是破坏了食品安全.为研究外电场对塑化剂主要成分之一C_(24)H_(38)O_4(邻苯二甲酸二辛酯,dioctyl phthalate,DOP)的影响,采用密度泛函理论B3LYP方法在6-311G(d,p)基组水平上优化了不同静电场0—0.0125 a.u.(0—6.4278×10~9 V/m)作用下DOP分子的基态几何结构,在此基础上利用同样的方法计算了DOP分子的电偶极矩和分子总能量,最后利用含时密度泛函理论在同一基组下研究了不同外电场对DOP分子紫外-可见(UV-vis)吸收光谱产生的影响,并与实验测得的光谱图进行了比较.结果表明:分子几何构型与电场大小呈现强烈的依赖关系,分子偶极矩随着外电场的增强先减小后增加,而分子总能量随着外电场的增强先增加而后急剧减小;DOP分子激发态的振子强度随着外电场的增强而减小,UV-vis吸收峰显著红移.     

α-Fe裂纹的分子动力学研究

通过分子动力学方法，模拟了α-Fe裂纹的单轴拉伸实验中的形变过程.研究了不同晶体取向裂纹的形变特点和断裂机理，观察到各种形变现象，如位错形核和发射，位错运动，堆垛层错或孪晶的形成，纳米空洞的形成与连接等.计算结果表明，裂纹扩展是塑性过程和弹性过程相结合的过程，其中塑性过程表现为由裂尖发射的位错导致的原子切变行为，而弹性过程的发生则是由无位错区中的原子断键所导致.同时还研究了α-Fe裂纹的形变特点和断裂机理与温度场和应力场的依赖关系.     

Cross sections for (d–t) neutron interaction with germanium isotopes

The cross sections for (n,x)$(n,x)$ reactions with Ge isotopes were measured at (d–t) neutron energies around 14 MeV with the activation technique using metal discs of natural composition. Calculations of detector efficiency, incident neutron spectrum and correction factors were performed with the Monte Carlo technique (MCNP4C code). Cross sections data are presented for ⁷⁰Ge(n,2n$n,2n$)⁶⁹Ge, ⁷⁴Ge(n,α$n,\alpha$)^71mZn, ⁷⁶Ge(n,2n$n,2n$)^75(m + g)Ge, ⁷⁰Ge(n,p$n,p$)⁷⁰Ga and ⁷²Ge(n,2n$n,2n$)^71gGe reactions. The cross section results for ⁷²Ge(n,2n$n,2n$)^71gGe reaction were reported for the first time. Some other cross sections were obtained with higher precision, including the ⁷⁰Ge(n,p$n,p$)⁷⁰Ga reaction. Theoretical calculations of excitation functions were performed with the TALYS-1.0 code and compared with the experimental cross section values. Data were included in the EXFOR database.     

One-step solution synthesis of Fe2O3 nanoparticles at low temperature

A new synthesis method of α-Fe₂O₃ nanoparticles was developed, in which the ferrous and ferric salts as well as polyaniline acted as the precursor and dispersant, respectively. From the investigation of X-ray diffraction and FT-IR spectra, the α-Fe₂O₃ nanoparticles can be directly prepared by the co-precipitation method without high-temperature calcining. Transmission electron microscope (TEM) and scanning electron microscope (SEM) observation revealed that the α-Fe₂O₃ nanoparticles had average diameters ranging from 30.0 to 75.0 nm. Compared with previous methods, this present method shows an easy processing and can be applied on the large-scale produce of α-Fe₂O₃ nanoparticles in one step.