An Electrostatic Bond Energy Model for Enthalpies of Formation of Chloroalkanes in Gaseous States

An electrostatic bond energy model is formulated to fit the enthalpies of formation and dipole moments of the alkanes and chloroalkanes. In this model, the charge distributions are calculated by an electrostatic approach similar to the "MSE" method, and the enthalpy of formation of a molecule is the sum of the bond energy terms plus the electrostatic energy of the interactions between the charges on all atoms. All parameters of this model are obtained by parameterization. The calculated dipole moments for 13 chloroalkanes and enthalpies of formation for 19 alkanes and non-geminal chloroalkanes agree with the determined values very well. To calculate the enthalpies of formation of geminal chloroalkanes, a correction mainly attributed to the van der Waals interactions in the geminal substituted group, about 24 kJ/mol per pair of geminal chlorine atoms, is introduced.     

Fe掺杂α-Bi2O3光电性质的第一性原理研究

采用第一性原理杂化泛函HSE06方法对Fe掺杂α-Bi2 O3的电子结构和光学性质进行了计算研究.结果表明,Fe掺杂α-Bi2 O3体系有较小的结构变形,本征α-Bi2 O3的禁带宽度为2.69 eV,Fe掺杂使α-Bi2 O3的禁带宽度减小(约为2.34 eV).对其光学性质研究得出Fe掺杂扩展了α-Bi2 O3对可...     

气粒混合物非灰辐射特性合并宽窄谱带K分布模型

气粒混合物辐射问题具有全场性、非灰性、耦合性等特点,准确预估高温燃气/粒子非灰辐射特性是非常重要的。本文将合并宽窄谱带K分布模础(CWNBCK)与离散坐标法(DOM)结合,开展了非灰气粒混合物辐射换热问题的模拟工作,分别验证了一维和三维情况下应用该模型的准确性,给出不同工况下的热流源项、壁面热流或辐射热流等。结果表明:该模型能够给出与SNB模型精度基本相同的结果,考虑其计算效率的提高,可以在工程实际中应用该模型计算非灰气粒混合物辐射换热。     

The Expansion Method of Mixed Basis Vectors of Lower-energy States and Harmonic Oscillators in Calculation of Bound States of Few-Body Systems

In this paper,the harmonic oscillator approach to the bound states of few-body ststems is developed and the lower-energy states are introduced as basis vectors and mixed with a part of harmonic oscillator vectors to calculate the binding energy.The lower energy levels of 3-α system and ⁹Be are presented and compared with experiments or other calculations.The results are satisfactory.     

关于算子方程AX=XAX与AX=XA=XAX

用A的不变子空间作参数，给出了算子方程AX＝XAX的全部解。当A是单射或稠值域时，或者当A是正规算子时，给出了算子方程AX＝XA＝XAX的全部解。我们还给出正规算子X是算子方程AX＝XZ＝XAX的解的充分必要条件。     

Study on application of independent component analysis in the CSNS/RCS

The China Spallation Neutron Source (CSNS) accelerators consist of a low energy H linac and a high energy proton Rapid Cycling Synchrotron (RCS). The proton beam is accumulated in the RCS and accelerated from 80MeV to 1.6GeV with a repetition of 25Hz. Independent component analysis (ICA) is a robust method for processing the collected data (samples) recorded by the turn-by-turn beam position monitor (BPM), which was recently applied to the accelerator. The samples are decomposed to source signals, or the so-called independent components, which correspond to the inherent motion of samples, such as betatron motion and synchrotron motion. A study on the application of the ICA method to CSNS/RCS has been made. It shows that the beta function, phase advance, and dispersion can be well reconstructed by using ICA in CSNS/RCS. The effects of BPM errors on the ICA results are also studied. By comparing the different solving methods in ICA, the so-called SOBI has more advantages for isolating the independent components on the application of ICA to CSNS/RCS. Beam emittance dilution in the process of exciting the turn-by-turn samples is considered,and thus an RF kicker is adopted to avoid such emittance growth.     

土壤水分对近红外光谱实时检测土壤全氮的影响研究

利用近红外光谱技术实时预测土壤全氮含量是精细农业的研究热点之一,但是由于土壤水分在近红外波段的吸收系数较高,影响了土壤全氮含量的实时预测精度。使用布鲁克MATRIX_I傅里叶近红外光谱分析仪对不同土壤水分的土壤样本进行了近红外光谱扫描,定性和定量的分析了土壤水分对近红外光谱的影响,并提出了一种消除土壤水分对土壤全氮含量预测影响的方法。近红外光谱扫描结果显示在同一全氮含量水平下,随着土壤水分含量的增加,光谱吸光度呈逐渐上升的趋势,且变化趋势为非线性。通过对1 450和1 940 nm两个水分吸收波段的差分处理,设计了水分吸收指数MAI（moisture absorbance index）,再对土壤按照水分含量梯度进行分类,提出了相应的修正系数。修正后的6个土壤全氮特征波段处(940,1 050,1 100,1 200,1 300和1 550 nm)的土壤吸光度值作为建模自变量,使用BP神经网络建立了土壤全氮预测模型,模型的R_C,R_V,RMSEC,RMSEP和RPD分别达到了0.86,0.81,0.06,0.05和2.75;与原始吸光度所建模型相比较模型精度得到了显著提高。实验结果表明本方法可以有效地消除土壤水分对近红外光谱检测土壤全氮含量预测的影响,为土壤全氮含量实时预测提供了理论和技术支持。     

线聚焦激光辐照Al靶所产生的紫外X射线谱线

本文叙述了采用线聚焦激光幅照Al靶所产生的高离化态离子的紫外X射线(XUV)谱线。利用Cowan的原子能级程序计算了不同离化态的离子谱线的波长和振子强度gf,辨认出140条离子谱线,其中有82条新谱线。 关键词：     

激光沉积超导薄膜过程中出射粒子速度的飞行时间谱分析

采用飞行时间谱技术,测量了准分子激光烧蚀沉积高温超导薄膜过程中,由靶面出射粒子的飞行速度。研究了粒子速度与充氧压及其激光能量密度的关系。讨论了高能粒子在薄膜原位低温外延生长中的作用。     

肝肿瘤细胞HepG2代谢指纹及代谢足迹的NMR分析

细胞代谢特征的分析是认识细胞生物化学过程物质基础的一个关键点. 该文使用培养72 h的肝肿瘤细胞HepG2为模型,使用一维与二维核磁共振谱学分析方法, 分析了该细胞本身及其培养液中代谢物的组成,确定了50余种覆盖三羧酸循环、糖酵解、氨基酸合成、脂肪酸与胞膜代谢、嘌呤与嘧啶代谢等多个代谢途径的代谢物,发现细胞本身与培养基中代谢物组成能够分别提供“细胞代谢指纹”与“细胞代谢足迹”等互补性信息. 同时发现此方法可用于研究植物次生代谢物槲皮素对肝肿瘤细胞HepG2代谢的影响. 结果表明,核磁共振波谱技术是分析细胞代谢组特征和研究药物对细胞代谢影响规律的有效手段.