Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions

Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen(CO_(2~–)N_2) mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic(QMD) simulations based on density functional theory including dispersion corrections(DFT-D). We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm~3 to 3.40 g/cm~3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO_(2~–)N_2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions(PCFs)and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states(DOS).     

强激光产生的强磁场及其对弓激波的影响

强激光照射金属线圈后,会在打靶点附近的背景等离子体中诱发冷电子的回流,在金属丝内形成强电流源,从而产生强磁场.本文利用神光II高功率激光器产生的强激光照射金属丝靶,产生了围绕金属丝的环形强磁场.利用B-dot对局域磁感应强度进行了测量,根据测量结果,结合三维模拟程序,反演得到磁场的空间分布.再利用强激光与CH平面靶相互作用产生的超音速等离子体撞击该金属丝,产生了弓激波.通过光学成像手段研究了磁场对冲击波的影响,发现磁场使得弓激波的轮廓变得不明显并且张角变大.同时,通过实验室天体物理定标率,将金属丝表面等离子参数变换到相应的天体参数中,结果证明利用该实验方法可以在实验室中产生类似太阳风的磁化等离子体.     

导电凝胶型全固态Ag/AgCl参比电极的制备及性能

研制出以固态AgCl~-KCl~-聚乙烯醇-琼脂混合物为导电凝胶的全固态Ag/AgCl参比电极(AllState-Referencr Electrode,简写为ASRE)。将ASRE与pH玻璃电极组成电极组,直接电位法测定pH2.00~12.00磷酸盐缓冲溶液的pH值,与以饱和甘汞电极为参比电极(SCE)的测定结果比较,相对误差为-0.8%~+0.8%;与氯离子选择电极组合测定1.00×10~(-1)~1.00×10~(-4) mol/L NaCl的电池电动势ΔE,-lgc(Cl~-)与ΔE呈良好的线性关系,斜率为-49.3,与以双盐桥SCE为参比电极时的斜率(-49.9)基本一致,表明ASRE能够代替双盐桥SCE运用于Cl~-浓度的测定。在10~80℃范围内,以KNO_3溶液(1.000 mol/L)为模型,测定ASRE相对于SCE的ΔE,ΔE与T呈线性关系,温度系数为0.123mV/℃。ASRE有望代替传统参比电极,应用于离线或在线电化学测定中。     

The First-principles Calculations of the Electronic Structures and Optical Properties of Ⅱ-Ⅲ_2-Ⅵ_4(Ⅱ = Zn,Cd; Ⅲ = In; Ⅵ = Se,Te)

The electronic structures and optical properties of II?III2?VI4(II = Zn, Cd; III = In; VI = Se, Te) compounds are studied by the density functional theory(DFT) using the Vienna ab initio simulation package(VASP). Geometrical optimization of the unit cell is in good agreement with the experimental data. Our calculations show that the valence band maximum(VBM) and conduction band minimum(CBM) are located at G resulting in a direct energy gap. The optical properties are analyzed, and the independent second harmonic generation(SHG) coefficients are determined. By an analysis of the band structure, we can get that SHG response of the system can be attributed to the transitions from the bands near the top of valence band that are derived from the Se/Te p states to the unoccupied bands contributed by the p states of In atoms.     

CTAB/SDBS囊泡的自发形成与聚合

讨论了CTAB/SDBS复配比例、体系浓度对其囊泡自发形成的影响和不同制备方法与放置时间对囊泡尺寸的影响,同时用TEM考察了囊泡的结构与形态。通过TEM发现囊泡之间有相互聚集融合变大的趋势,粒径分析也发现随放置时间延长囊泡尺寸增大。所以这里采用聚合法来改善囊泡的稳定性。经粒径分析证实经聚合法处理的囊泡其尺寸明显比未处理的稳定。     

BUC-21/N-K2Ti4O9复合材料光催化去除Cr(Ⅵ):组成上的细微差异导致性能上的巨大差异

近年来,金属-有机骨架(MOFs)作为一种多相光催化剂因其合成方法多样、活性位点可调等优点被越来越多地应用于光催化还原Cr(Ⅵ)、还原CO2和降解有机污染物等领域.但多数MOFs被其电导率低、电子与空穴的快速复合以及仅在紫外光下激发下才能表现出光催化活性等缺点限制了其进一步应用.为此,与g-C3N4、Ag2CO3、TiO2、Bi24O31Br10等半导体、电活性聚合物(PANI)、导体(RGO)、贵金属纳米颗粒(Ag,Pd)等构建复合物是增强MOFs光催化性能的一个有效策略.本文采用简单的机械球磨法,以BUC-21和N-K2Ti4O9为前驱体快速制备了一系列BUC-21/N-K2Ti4O9复合材料(记为B1NX,其中X=0.2,0.5,1,2,3和4,代表N-K2Ti4O9在复合物中的比例).采用粉末X射线衍射(PXRD)、傅里叶变换红外光谱(FTIR)、扫描电镜(SEM)、透射电镜(TEM)、高倍透射电镜(HRTEM)、紫外-可见漫反射(UV-Vis DRS)和X射线光电子能谱(XPS)等技术对UAC-X复合物的形貌和结构进行了表征.研究了B1NX在紫外光和白光照射下光催化还原六价铬(Cr(Ⅵ))的性能.探究了不同pH(pH=2-8)、不同小分子有机酸(柠檬酸、酒石酸和草酸)及共存离子(自来水和湖水中的离子)对光催化还原Cr(Ⅵ)的影响.结果表明,PXRD谱图显示B1NX的衍射峰位置分别与BUC-21和N-K2Ti4O9峰位置完全吻合.SEM、TEM、EDS和HRTEM图片证明在B1NX复合物中BUC-21附着在N-K2Ti4O9表面.在紫外光照射下40 min后,B1N0.5的光催化活性最高,还原效率达到100.0%,且还原速率是BUC-21的1.42倍.而在白光照射下,随着N-K2Ti4O9含量的增加,复合物的光催化活性先增后减.最佳比例B1N3可在100 min时还原99%的Cr(Ⅵ),远远优于对Cr(Ⅵ)几乎无还原能力的BUC-21和N-K2Ti4O9.这是因为N-K2Ti4O9含量的增加不仅有利于电荷的转移,也有利于白光的利用.在紫外光和白光照射下,随着溶液pH值从2提高到8,还原效率逐渐降低.这是因为在酸性条件下H+浓度高有利于Cr(Ⅵ)还原为Cr(Ⅲ),而当pH>6时,Cr^3+与OH-形成Cr(OH)3沉淀附着在催化剂表面,影响对光的吸收,降低了光催化效率.当反应体系中加入草酸、柠檬酸和酒石酸等小分子有机酸时,光催化速率得到显著提高,这是由于小分子链烃有机物容易捕捉光生空穴.共存离子实验表明,虽然湖水和自来水中的共存离子对B1N0.5和B1N3的还原性能稍有抑制,但当反应时间延长时,这种影响可忽略不计.表观量子效率实验证明B1NX还原Cr(Ⅵ)是光诱导过程.光致发光分析、时间分辨光致发光分析、电化学分析、电子自旋共振(ESR)和活性物质捕获实验显示,B1N0.5和B1N3中BUC-21最低未占轨道(LUMO)上的光生电子转移至N-K2Ti4O9导带,提高了光生电子和空穴的分离效率,最终增强了光催化还原Cr(Ⅵ)的活性.N-K2Ti4O9的引入也使得BUC-21的光吸收区域拓展至白光,实现了其实际应用的潜力.同时,B1N0.5在紫外光照射下和B1N3在白光照射下经过5次光催化循环实验后其还原Cr(Ⅵ)效率仍然可达99%,且PXRD谱图、SEM和TEM图像未见明显变化,表明其具有稳定性和重复利用性.综上,BUC-21/N-K2Ti4O9是一种具有应用前景的高效复合型光催化剂.     

动态杨氏模量实验的降噪优化设计

对杨氏弹性模量测量仪的关键性组件——杨氏弹性模量测量仪及示波器进行有效改进,从而彻底消除了共振声音相互干扰的问题,并使示波器的使用更方便,易于调节出信号,实验效果非常明显。     

肟醚类紫苏醛衍生物的合成及抑菌活性研究

以紫苏醛结构为母体,设计合成了12个肟醚类化合物,其中6个为未见文献报道的化合物,并通过¹H-NMR、¹³C-NMR和ESI-MS对其结构进行了表征。经体外抑菌活性数据表明,3C对白色假丝酵母和痤疮丙酸杆菌的MIC分别为800μg·mL^-1、250μg·mL^-1,抑菌活性优于紫苏醛(1.200mg·mL^-1和0.740mg·mL^-1)。化合物3C和6C对白色假丝酵母抑菌活性强于阳性对照药氟康唑。分子对接结果表明化合物与蛋白结合形成氢键、疏水作用和π-π共轭,从而增强抑菌活性。     

激光诱导空气等离子体的实验研究

本文利用激光诱导等离子体光谱技术(LIPS)测定一个标准大气压强下的空气所含有的元素成分。假设空气全部由氮和氧元素组成,利用自由定标模型获得空气中氮元素和氧元素的含量。由此验证激光诱导等离子体光谱技术进行定量分析的可行性,为其在等离子体定量分析中的应用奠定基础。     

Recurrence spectra of non—hydrogen Rydberg atoms in paralled electric and magnetic fields

We present a new method for computing the recurrence spectra of n≈40, m=0 lithium Rydberg atoms in strong parallel external electric and magnetic fields. This method is based on an extended closed-orbit theory allowing the computation of the scattering of the electron by the ionic core. We pay particular attention to the scaling properties, which are extremely important for understanding the correspondence between classical and quantum mechanics. The spectra with a constant scaled electric field \tilde F=0.01 and a scaled energy ε=-0.03 are recorded and compared with those of hydrogen obtained by the standard closed-orbit theory. The result shows that the additional strong resonance structures can be interpreted in terms of the core-scattered classical closed orbits.