Correlation Analysis of the Runoff of the Rivers and the Seisms in China

In recent hundred years the annual discharge variations of the Changjiang River (represented by the Yichang station) and the Huanghe River (represented by Shanxian and Tangnaihe, respectively) have closely related to the geographical distribution of the earthquakes coming about in China in the same year, Both the occurrence of the destructive seism or seismic swarm in the river basins and the disappearance of the shocks in the east and south of the basins are the conditions that the Changjiang and Huanghe Rivers are the high flow while that the strong earthquake of magnitude 7 or more occurred in North China is the condition for the Changjiang low flow year and that of 6 or more in the Qilian Mountains area is for the Huanghe River. In the latter part of this paper, a 2-year sample is given to explain that the conditions of the 2 rivers being high flow years are that the north-south seismic belt is active and in the meanwhile no seism occurred in South China, and those of the low flow year are that the     

单核锌双卟啉配合物构象平衡的理论研究及光谱分析

合成了一系列以不同长度柔韧链相连的p/p型单核锌双卟啉配合物。选用Tripos力场,利用分子动力学模拟退火和分子力学构象搜索相结合的方法对该系列双卟啉进行了能量优化和构象分析。理论计算结果表明:该类双卟啉稳定存在的最低能量构象为叠合式,最高能量构象为伸展式,并存在一系列的中间能量构象;双卟啉分子内π-π作用和能量转移与双卟啉存在的两种主要构象密切相关;分析了分子内π-π作用的本质。运用不同光谱测试手段验证了理论计算结果: 利用可见和相应二阶导数吸收光谱研究了双卟啉主要存在的叠合式和伸展式构象,通过红外光谱观察了对双卟啉构象和卟啉环间π-π作用较为敏感的吸收谱带;利用荧光光谱计算了双卟啉的分子内能量转移效率。     

酸雨胁迫及稀土农用条件下菠菜及其土壤中稀土元素的赋存

利用盆栽实验研究了酸雨胁迫、稀土农用条件下 ,菠菜及其土壤中稀土元素的含量及分布特征。结果表明 :菠菜地上部分的REE含量为 0 .5 2 7～ 0 .696μg·g- 1 之间 ,地下部 2 .668～ 3 .0 0 3 μg·g- 1 。土壤 2 2 9.0 9～ 2 5 0 .3 μg·g- 1 。酸雨明显地影响作物对REE的吸收和利用 ,酸度越大 ,影响越明显。随着酸雨酸度的增大、植株体内、土壤中的REE受淋洗的作用加强而表现出REE的总量随着pH的减小而逐渐减少。施用稀土后 ,植株的地上或地下部分及其土壤中的REE含量均与对照的土壤中的REE分配模式基本相同 ,遵循稀土元素分布丰度的奇偶 (Oddo Harkins)规则、轻稀土富集 ,Eu弱负异常 ,富铈配分型 ,表明稀土元素仍然主要来自土壤并受其影响。     

高岭石吸附乙烯和苯的Delft分子力学研究

运用Ｄｅｌｆｔ分子力学（ＤＭＭ）程序及其粘土和共轭烯烃力场，计算研究了高岭石对乙烯和苯的吸附作用，探讨了吸附对粘土晶体和有机分子的结构、电荷分布和能量的影响，求得了高岭石吸附乙烯和苯的吸附热等重要物理量．     

Molecular basis for antifreeze activity difference of two insect antifreeze protein isoforms

The insect spruce budworm(Choristoneura fumiferana) produces antifreeze protein(AFP) to assist in the protection of the over-wintering larval stage and contains multiple isoforms. Structures for two isoforms,known as CfAFP-501 and CfAFP-337,show that both possess similar left-handed β-helical structure,although thermal hysteresis activity of the longer isoform CfAFP-501 is three times that of CfAFP-337. The markedly enhanced activity of CfAFP-501 is not proportional to,and cannot be simply accounted for,by the increased ice-binding site resulting from the two extra coils in CfAFP-501. In or-der to investigate the molecular basis for the activity difference and gain better understanding of AFPs in general,we have employed several different computational methods to systematically study the structural properties and ice interactions of the AFPs and their deletion models. In the context of intact AFPs,a majority of the coils in CfAFP-501 has better ice interaction and causes stronger ice lattice disruption than CfAFP-337,strongly suggesting a cooperative or synergistic effect among β-helical coils. The synergistic effect would play a critical role and make significant contributions to the anti-freeze activity β-helical antifreeze proteins. This is the first time that synergistic effect and its implica-tion for antifreeze activity are reported for β-helical antifreeze proteins.     

Structural study of pyrimidine nucleoside analogues. I: Molecular mechanics and semiempirical calculations of 2′-deoxy-2′-fluoroarabinofuranosyluracils

Molecular mechanics (MM) calculations have been performed on the title compounds. For the MM minimum energy conformation obtained by conformational analysis, molecular orbital (MO) calculations (MNDO and AM1) have also been performed. The geometries obtained have been compared with the experimental ones extracted from the Cambridge Structural Database (CSD). A qualitative structure-activity relationship has been pointed out based on the electrostatic potentials calculated at different positions on the electronic surface.     

Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase

The tautomerism of 2-azaadenine and 2-hypoxanthine has been examined in the gas phase and in aqueous solution. The tautomerism in the gas phase has been studied by means of semiempirical and ab initio quantum-mechanical computations, as well as density-functional calculations. The influence of the aqueous solvent on the relative stability between tautomers has been estimated from self-consistent reaction field calculations performed with different high-level continuum models. The results provide a detailed picture of the tautomeric preference for these purine bases. The importance of tautomerism in the substrate recognition by xanthine oxidase is discussed. Finally, the rate of oxidation of 2-azaadenine and 2- hypoxanthine by xanthine oxidase is discussed in terms of the recognition model at the enzyme active site.     

Intraframework potential energy function of zeolites

Potential energy functions suitable for the (Cs_1–xNa_xT₂O₄)-A type zeolite family were obtained from the known crystal structure of Cs₇Na₅-A zeolite. Using these potential functions, several other crystal structures in these family were obtained by molecular mechanical calculations. The activation energy - to -cage transmission of the H₂ molecule and the void volume of Cs₃Na₉-A zeolite were calculated.     

石墨炉原子吸收法测定土壤中镉的测量不确定度评定

石墨炉原子吸收法测定土壤中镉的不确定度主要来源于称量样品、定容样品消解液、测定样品消解液中镉的质量浓度及测定土壤水分引入的不确定度。对各不确定度分量进行了计算,求得合成标准不确定度和扩展不确定度分别为0.0026、0.005mg/kg。镉测量不确定度的主要来源是测定样品消解液中镉质量浓度引入的不确定度。     

取代苯体系的二阶非线性光学性质:动力学李代数方法

提出了一种动力学李代数方法来研究取代苯体系的非线性光学性质. 对于给定的PPP模型(Pariser-Parr-Pople)哈密顿量, 生成了一个动力学李代数. 依据这些代数元构造出演化算子作为群参数的函数, 通过求解一组非线性微分方程能够得到这些群参数. 再按照统计力学中的密度算子公式给出取代苯分子体系偶极矩的统计平均值. 于是导出二阶极化率的表达式. 与其他量子力学计算结果比较, 表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用.