在COIL中BHP的HO2^-浓度对氯的利用率和激光功率的影响

对COIL中碱性过氧化氢(BHP)溶液中的HO2^-浓度进行了理论计算和实验测量。得到了HO2^-浓度随不同浓度的KOH和H2O2以及不同比例(体积)配比的变化规律,并做了不同浓度HO2^-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义。     

在COIL中BHP的HO2-浓度对氯的利用率和激光功率的影响

对COIL中碱性过氧化氢(BHP)溶液中的HO2-浓度进行了理论计算和实验测量,得到了HO2-浓度随不同浓度的KOH和H     

在COIL中BHP的HO2－浓度对氯的利用率和激光功率的影响

 对COIL中碱性过氧化氢(BHP)溶液中的HO₂^-浓度进行了理论计算和实验测量,得到了HO₂^-浓度随不同浓度的KOH和H₂O₂以及不同比例（体积）配比的变化规律,并做了不同浓度HO₂^-对氯的利用率和激光输出功率影响的实验,获得的结果对优化BHP的配制和优化实验参数有较大的意义。     

HO3、HO+3、HO-3光谱和结构的MP2和DFT理论研究

用B3LYP和MP2量子化学理论 ,详细地计算了HO3 、HO+ 3 、HO-3 可能的平衡构型、能量和光谱参数 ,分析了它们可能的解离通道和稳定性 .还分析了HO3 的电离势 (IE)及电子亲和势 (Ea) ,讨论了HO3 、HO3 -自由基的光电子能谱的特征 ,及用光电子能谱去探测HO3 的可能性     

多环芳烃结晶紫的光助芬顿降解脱色研究

研究了光助芬顿反应降解多环芳烃结晶紫。研究的主要内容包括,结晶紫的特征波长-吸光度曲线、结晶紫的浓度-吸光度曲线、初始pH值对结晶紫降解效果的影响、不同浓度对结晶紫降解效果的影响、不同光照时间对结晶紫降解效果的影响、不同FeSO4投加量对结晶紫降解效果的影响、H2O2优化用量试验、正交实验。通过研究得到了降解结晶紫的优化实验条件。主要优化实验条件为： 初始pH值为3～4;结晶紫浓度小于0.080 0 g·L-1;H2O2的投加量为1Qth;FeSO4的投加量为H2O2(含量为30%)的1/50～1/100。研究还表明： 太阳光照射能有效促进结晶紫降解,明显缩短反应时间,节约氧化剂和催化剂的用量。     

BHP废液中Cl^-的离子色谱法测定

一直以来，主要采用重量法测定BHP（Basic hydrogen peroxide）废液中氯化钾的浓度，一般要经过酸化、蒸发、烘干至称重才能得到分析结果，耗时长，操作繁琐。离子色谱法测定常见阴离子（F^-，Cl^-，NO3^-，SO4^2-等）以简便、快速、灵敏而著称，如果将离子色谱法引入BHP废液的分析，无疑将大大减少工作量，节约工作时间，提高工作效率。但是BHP废液碱性很强、过氧化氢浓度较高并且含有机稳定剂，必须预先进行样品前处理。实验采用电炉加热、灼烧分解，C18过滤有机物的前处理方法，     

CH3CH2O及CH3CHOH与HO2反应机理的理论研究

采用CCSD(T)/cc-pVTZ//B3LYP/6-311++G(2df,2p)水平上对CH3CHOH + HO2和CH3CH2O + HO2反应体系的单、三重态反应机理进行了详细的理论研究.计算结果表明,CH3CHOH + HO2反应主要发生在单重态势能面上,其中四条通道均为快速自发过程;CH3CH2O + HO2反应在三重态势能面上的通道CH3CH2O + HO2 → 3IM11 → 3TS11 → P11 (CH3CH2OH + 3O2)为动力学和热力学的优势路径. 大气中CH3CHOH比CH3CH2O更容易稳定存在.     

CH3CH2O及CH3CHOH与HO2反应机理的理论研究

采用CCSD(T)/cc-pVTZ//B3LYP/6-311++G(2df,2p)水平上对CH3CHOH + HO2和CH3CH2O + HO2反应体系的单、三重态反应机理进行了详细的理论研究.计算结果表明,CH3CHOH + HO2反应主要发生在单重态势能面上,其中四条通道均为快速自发过程;CH3CH2O + HO2反应在三重态势能面上的通道CH3CH2O + HO2 → 3IM11 → 3TS11 → P11 (CH3CH2OH + 3O2)为动力学和热力学的优势路径. 大气中CH3CHOH比CH3CH2O更容易稳定存在.     

空化水中HO2自由基的测定

采用频率为1．8MHz,声强为1－5W／cm2的超声波引发水中的空化效应,通过采用吡啶溶液作为HO2自由基捕获剂,测出了实验条件下空化水中HO2自由基的浓度水平为10－5M。     

硫酸铵溶液的拉曼光谱特征及其产生机理研究

实验研究了硫酸铵溶液的拉曼光谱特征,得到了硫酸铵溶液中SO2-4的几种典型拉曼特征峰,发现SO2-4浓度和对应的拉曼峰强度间存在线性关系,根据实验结果建立了拉曼光谱参数与离子浓度间的关系数据库。理论上通过Gaussian 03和Hartree-Fock方法(从头计算)对SO2-4的几何结构进行优化并计算出该离子的振动基频,将得到的理论振动基频与实验结果进行比较,发现实验与理论计算结果吻合较好。研究结果证实了利用拉曼光谱技术对硫酸铵进行定量分析的可行性,对工业上鉴别铵盐类别、精确测量不同铵盐含量、生产铵盐等均具有一定的参考价值。     

Study of the Absorption Characteristics of Transitions in the HOT 2υ2–υ2 Band of the 34SO2 Molecule

Russian Physics Journal - The absorption coefficient of the rovibrational 2υ2–υ2 band of the 34SO2 molecule localized in the region 350–850 cm–1 is studied for the first...     

Vibrational–Rotational Analysis of the Hot 2ν2–ν2 Band of the 15NH2D and 15NHD2 Molecules

Optics and Spectroscopy - High-resolution spectra of the $$2{{\nu }_{2}}{-} {{\nu }_{2}}$$ hot band of the 15NH2D and 15NHD2 molecules are investigated for the first time. The analysis is carried...     

Density functional study of the polymorphism of Cs2C2 and Rb2C2

By density functional theory-based calculations it is shown that in the athermal limit the orthorhombic polymorph of Cs₂C₂ is more stable by ≈7 kJ/mol with respect to the hexagonal modification, while the energy difference between the corresponding two Rb₂C₂-polymorphs is about 4 kJ/mol. The calculations do not corroborate the experimental finding of unusually long and short C-C bond lengths in Cs₂C₂ at low temperatures. This theoretical result is supported by calculations on monomeric LiCCH, where DFT calculations give all bond lengths within 1%.     

Study of the modulated structure of Bi2Sr2CaFe2Ox

The ceramics and single crystals of the Bi₂Sr₂CaFe₂O_x compound were synthesized. The X-ray diffraction data showed orthorhombic symmetry. The lattice parameters are equal toa=5.464 Å,b=5.453 Å,c=31.313 Å. The crystal structure is described by the primitive Bravais lattice with the possible space groups Pbmm. Pbm2 and Pb2₁m. The obtained X-ray patterns show the presence the incommensurate structural modulation with the following parameters: the modulation vector lies in the (100)-plane, the value of the wave-vector componentq _b=0.22(3). The comparison of the obtained results with data for Fe-doped Bi₂Sr₂CaCu₂O_x and Bi₂Sr₃Fe₂O_x are presented. No magnetic peculiarities of the compound were found. Mssbauer measurements of the ceramic samples indicate the presence mainly of Fe³⁺ oxidation state and Fe⁴⁺ (about 20%). The decrease of the quadrupole-splitting values for 2212Fe in comparison with Fe-doped 2212Cu was revealed that may be connected with higher symmetry of the local environment of Fe atoms in 2212Fe.     

Low-temperature electron microscopy of the surface of the superconductor Bi2Sr2CaCu2O8

Electron microscopy studies of the microstructure and composition of the surface of the high-temperature superconductor Bi₂Sr₂CaCu₂O₈ are performed. The secondary-electron emission intensity and its temperature dependence are estimated in local regions at temperatures lower than 300 K. The results are interpreted within the secondary-electron emission model.     

Structure of the energy bands in semiconductors of the AIBIIIC2 VI type AgInS2, AgInSe2, AgInTe2

The energy-band structure of the compounds AgInS₂, AgInSe₂, AgInTe₂ is calculated. These compounds are found to have a simple type of conduction band, which consists of several competing maxima lying at different points of the Brillouin zone.