N_2和O_2纯转动拉曼光谱(PRRS)的温度特性

计算了N2 和O2 的PRRS ,讨论了其温度特性。提出通过测量N2 和O2 的PRRS计算大气温度的方法。     

Molecular dynamics investigation of plastic deformation mechanism in bulk nanotwinned copper with embedded cracks

The plastic deformation of bulk nanotwinned copper with embedded cracks under tension has been explored by using molecular dynamics simulations. Simulation results show that the cracks mainly act as dislocation sources during the plastic deformation and occasionally as sinks at later stage. The dislocation pile-up, accumulation and transformation at twin boundaries (TBs) control the plastic hardening and softening deformations. The TB dislocation pile-up zone is estimated to be 5.6–8 nm, which agrees well with previous experimental and simulation results. Furthermore, it is found that the flow stress vs. dislocation density at the hardening stage follows the Taylor-type relationship.     

Quantum–classical correspondence and the role of the dipole function in molecular dissociation

We consider the quantum and classical dissociation dynamics of heteronuclear diatomic molecules induced by infrared laser pulses. The field–molecule interaction is given by the product of the time-dependent electric field and the molecule permanent dipole. We investigate the influence of the dipole function in molecular dissociation. We show that the dissociation can be suppressed at certain external field frequencies for a nonlinear and finite-range dipole function. The correspondence between quantum and classical results is established by relating classical Fourier amplitudes to discrete–continuum quantum matrix elements.     

Optical and electrochemical characteristics of Pb ions doped ZnO nanocrystals

Herein, we report the optical and electrochemical properties of Pb ions doped ZnO nanocrystals fabricated via a simple chemical precipitation method. The structural and chemical compositions of the products are characterized by XRD, XPS, EDS and FT-IR spectroscopy. The observed results suggest that Pb ions are successfully incorporated into the ZnO lattice. The microstructures of the samples are analyzed by FESEM and confirmed by HRTEM. The PL emission spectra show an intensity quenching upon doping. Electrochemical performances show that the supercapacitor behavior of ZnO has been enhanced greatly on doping.     

Multielement Analytical Spectroscopy in Plant Ionomics Research

Abstract: The study of the ionome (ionomics) is defined as quantitative and simultaneous measurement of the element composition of living organisms and changes in this composition in response to physiological stimuli, development stage, and genetic modifications (Salt et al., Ann. Rev. Plant Biol., Vol. 59, 2008). The necessity of understanding the regulation processes of elements in the organisms demands determination of many elements in the organism, tissue, and cell (Baxter, Plant Biol., Vol. 12, 2009). A prospect for ionomics is environmental pollution where great variety of conditions and pollutants exist resulting in concentration and interelemental changes in the plant ionome. The capabilities of and problems with several multielement analytical techniques, including instrumental neutron activation analysis (INAA), X-ray fluorescence, inductively coupled plasma–atomic emission spectrometry (ICP-AES), inductively coupled plasma–mass spectrometry (ICP-MS), and atomic absorption spectrometry (AAS), which are adequate and most promising in ionomic and environmental studies of plants, are reviewed. References are confined mainly to the last 10–15 years. Information about concentrations, roles, binding forms, and pollution sources of the elements and comparison between methods with respect to limits of detection, determined elements, interferences, and economic considerations are tabulated. Some combinations of instrumental techniques supplementing each other are highly valued, namely, ICP-MS and ICP-AES and INAA and AAS or ICP-AES.     

焦炉上升管内壁结焦炭层的光谱学分析及结焦机理研究

以焦炉上升管内壁结焦炭层块为研究对象,采用X射线荧光光谱仪（XRF）、X射线衍射仪（XRD）、傅里叶红外光谱仪（FTIR）和激光共聚焦拉曼光谱仪（Raman）对结焦炭层的元素组成,以及各结焦炭层的矿物组成、组成结构和分子结构进行测试。分析从结焦炭层块外表面向内表面过渡的各结焦炭层的差异性,揭示焦炉上升管内壁结焦机理。结果表明焦炉上升管内粉尘中Fe,S和Cr极易催化荒煤气中蒽、萘等稠环芳烃化合物成炭,在焦炉上升管内壁形成炭颗粒沉积,为焦油凝结挂壁提供载体,在荒煤气温度降至结焦温度时易结焦积碳。结焦炭层均含有芳香层结构,随着结焦炭层从外表面向内表面过渡,各结焦炭层的面层间距(d₀₀₂)逐渐降低、层片直径(L_a)先降低后增加、层片堆砌高度(Lc)和芳香层数(N)先稳定后增加。结焦炭层石墨化过程是由结焦炭层内表面向外表面进行,主要包括其片层外缘的羧基和部分C-O结构的降解剥离,从而形成高度规整的共轭结构。结焦炭层块中C元素是以结晶碳与无定型碳的混合物形式存在。以上研究为解决焦炉上升管内壁结焦及腐蚀问题,提高换热器换热效率,有效回收焦炉荒煤气显热,降低焦化企业能耗提供实验基础和理论依据。     

苯并三氮唑对变压器绕组硫腐蚀抑制机理的分子模拟研究

硫腐蚀现象对变压器绝缘性能的破坏不容忽视,其中腐蚀性硫化物与铜绕组作用产生的硫化亚铜是导致绝缘性能降低的一个重要原因.在变压器内部无氧和有氧的情况下,硫化亚铜的生成主要是因为腐蚀性硫化物与铜或者与氧化亚铜发生了一系列反应.为深入研究铜缓蚀剂苯并三氮唑(BTA)对铜绕组的缓蚀机理,采用分子模拟技术分析了BTA分子与铜晶体的电荷密度分布和态密度分布;同时利用过渡态搜索、红外光谱研究了BTA分子与氧化亚铜的反应过程.结果表明:加入BTA分子前后的铜表面态密度分布发生了变化,并且利用电荷密度分布图说明BTA分子与铜晶体形成了配位键;同时分析了BTA与氧化亚铜反应前后红外光谱的差异,发现BTA分子的结构已发生改变,与氧化亚铜形成了共价键.以上模拟结果说明BTA分子对铜和氧化亚铜有保护作用,能够抑制腐蚀性硫化物对铜绕组的腐蚀.     

CN红带A^2Πi-X^2Σ^＋（6，1）和（7，2）带振转光谱研究

通过微量CH3CN(36Pa)与He(660Pa)混合气体交流Penning辉光放电获得CN自由基分子，采用光外差-磁旋转-浓度调制光谱技术，在可见光波段16850～17480cm^-1进行了转动分辨光谱测量，分别标识了CN分子红带A^2Πi-X^2Σ^ (6，1)和(7，2)138条和118条的转动光谱(其余光谱为C2自由基及CN红带(8，3)带光谱)。理论拟合分子常数时考虑电子态间的微扰作用，采用有效哈密顿量矩阵对角化获得了A^2Πi(v=6，7)态更精确的分子常数及电子态A^2Πi(v=7)与X^2Σ^ (v=11)之间的微扰常数ξ，η，总体拟合方差均小于实验误差0．007cm^-1，表明拟合结果是非常精确的。     

Rotational spectrum of the Ar–dimethyl sulfide complex

The rotational spectra of three isotopomers of the Ar–dimethyl sulfide (DMS) complex – normal, ³⁴S, and ¹³C species – were measured in the frequency region from 3.7 up to 24.1 GHz by Fourier transform microwave spectroscopy. The normal species yielded 43 a-type and 79 c-type transitions. No Ar tunneling splitting was observed, while many transitions were split by the internal rotation of the two methyl tops of the DMS unit. In cases where the K-type splitting was close to that due to methyl internal-rotation, several forbidden transitions were observed that followed b-type selection rules. All of the observed transition frequencies were analyzed simultaneously using a phenomenological Hamiltonian also used in previously published work describing the Ar–dimethyl ether (DME) and Ne–DME complexes. The rotational and centrifugal distortion constants and the potential barrier height to methyl-top internal rotation, V₃, were determined. The rotational constants were consistent with an Ar–DMS center of mass (cm) distance of 3.796 (3) Å and a S–cm–Ar angle of 104.8 (2)°. The V₃ potential barrier obtained, 736.17 (32) cm⁻¹, was 97.8% of the DMS monomer barrier. By assuming a Lennard–Jones-type potential, the dissociation energy was estimated to be 2.4 kJ mol⁻¹, which was close to the value for Ar–DME, 2.5 kJ mol⁻¹.