COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems

Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol^-1.Two new general atom types, N⁺ _sp ² and O^- _sp ³ , have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships.     

The Two-Point Codes with the Designed Distance on a Hermitian Curve in Even Characteristic

In Homma M and Kim SJ [2], the authors considered two-point codes on a Hermitian curve defined over fields of odd characteristic. In this paper, we study the geometry of a Hermitian curve over fields of even characteristic and classify the two-point codes whose minimum distances agree with the designed ones.     

RPC读出条的阻抗匹配

文章对高阻板探测器读出条的阻抗匹配问题进行了研究;引入了一个用于计算带状线特性阻抗的经验公式.测量的特性阻抗与经验公式很好地符合,说明这个经验公式可以用于RPC读出条特性阻抗的计算,以改善RPC读出信号的质量,利于RPC探测器性能的测量.     

生长曲线模型中回归系数阵的极大似然估计的精确分布

对于生长曲线模型,基于理论发展和应用效果的考虑,本文引入了Gauss型误差．在此误差下,本文研究了模型中回归系数阵的极大似然估计的精确分布,求出了此分布的密度和特征函数．     

Algorithms for finding proper essential surfaces in 3-manifolds

In this paper, we present an algorithm which, for a given compact orientable irreducible boundary irreducible 3-manifold M, verifies whether M contains an essential orientable surface (possibly, with boundary), whose genus is at most N. The algorithm is based on Haken’s theory of normal surfaces, and on a trick suggested by Jaco and consisting in estimating the mean length of boundary curves in an unknown essential surface of a given genus in the given manifold.     

利用谱线宽度测人发中的微量元素

通过实验证明了可以利用谱线宽度做永久工作曲线用于光谱定量分析。给出了用于测量人发中微量元素Ｃｕ，Ｚｎ，Ｆｅ和Ｃａ的永久工作曲线，利用这些工作曲线对实际样品进行了测定，所得结果与用ＩＣＰ－ＡＥＳ测得的结果相吻合。     

On the reliability of unsaturated hydraulic conductivity calculated from the moisture retention curve

In comparison with direct measurements of unsaturated hydraulic conductivity, the methods of calculations from the moisture retention curve are attractive for their fast and simple use and low cost. These are the main reasons for their increasing use, mainly in spatial variability studies. On the other hand, it is known that their applicability is limited. The possibility of the use of the retention curve to indirectly determine hydraulic conductivities is analyzed as follows. The theoretical derivation of the relationK(h) – (h) is briefly discussed with regards to potential sources of inaccuracy. The sensitivity of the algorithm forK(h) calculation is studied as a response to possible inaccuracies in the retention curve determination. Conclusions about the usability of calculated hydraulic conductivities are drawn.     

The Büttiker-Landauer model generalized

Büttiker and Landauer studied scattering off an oscillating rectangular barrier in order to shed light on the time aspects of tunneling. The expression for the traversal time resulting from this study is controversial. In addition, doubts have recently been expressed on technical aspects of their work. In an attempt to clarify these issues, we investigate a generalization of their model to arbitrary oscillating barriers,V(x, t)=V ₀(x)+V ₁(x)cos t. In the process, we confirm that Büttiker and Landauer's work is technically sound. However, we show, by several examples, that no direct general relation exists between the characteristic frequency of an oscillating barrier and the duration of the tunneling process. For a wide range of realistic parameters this characteristic frequency does not even exist.This paper is dedicated to E. G. D. Cohen.     

钢中Si、Mn的电子探针定量分析与标样

采用特制的Fe-Si、Fe-Mn合金系列标样，用电子探针测定了钢或铁基合金中低含量的Si和Mn元素、与用纯元素作标样、经ZAF修正的结果相比较，提高了分析准确度．     

低共熔混合锂盐相图的绘制及应用

采用热分析法对不同组成的混合锂盐二元体系进行研究, 绘制了混合锂盐体系的步冷曲线和T-x相图, 结果表明体系均为具有最低共熔点的二元体系. LiOH-LiNO3、LiOH-LiCl、LiOH-Li2CO3及LiNO3-LiCl体系的最低共熔点分别为175.7、294.5、418.2及221.6 ℃. 利用低共熔混合物LiNO3-LiOH为锂盐与不同前驱体反应, 制备出了层状结构良好的锂离子电池正极材料LiNiO2、LiNi0.8Co0.2O2及LiNi1/3Co1/3Mn1/3O2. X射线衍射分析表明, 合成的材料具有规整的层状NaFeO2结构, 且XRD衍射峰强度之比I(003)/I(104)>2.0, 电性能测试表明, 在2.7-4.3 V(vs Li/Li+)的电压范围内进行0.1C倍率充放电, LiNiO2、LiNi0.8Co0.2O2、LiNi1/3Co1/3Mn1/3O2首次充电比容量分别达168.0、225.4、194.0 mAh·g-1, 放电比容量分别为138.4、165.8、157.7 mAh·g-1.