The algorithm on ring perception of molecule

It's important to identify ring in the process of structure elucidation. In this paper, all rings and the smallest set of smallest ring(SSSR) of structure are obtained from two-dimensional connection table. The results are satisfactory by using this algorithm in ESESOC expert system as constraint.

The formation of ring-banded spherulites of poly(epsilon-caprolactone) in its miscible mixtures with poly(styrene-co-acrylonitrile)

Ring-banded spherulites in polymer blends of poly(epsilon-caprolactone) (PCL) and poly(styrene-co-acrylonitrile) (SAN) were investigated by optical microscopy equipped with a digital image analysis system. PCL/SAN blends exhibit not only spherulites with a Maltese cross, but also distinct extinction rings. The periodic distance of rings changes with blend ratio and crystallization temperature and was plotted as a function of the undercooling and overall mobility of the mixtures, respectively. It was found that the overall mobility of chain segments in the mixtures could be mainly attributed to the origin of the formation of ring-banded spherulites. It was believed that for the first time a quantitative experimental result was obtained about the relationship of periodic distance of rings and the overall mobility of the mixtures. This relationship may be useful to explain the formation mechanism of ring-banded spherulites in polymer blends or even in homopolymers in the future. (C) 1977 Elsevier Science Ltd.

2-(Benzotriazol-1-yl)-2-(alpha-hydroxybenzyl)-N-phenylthioacrylamide

In the title compound, C21H16N4OS, the dihedral angles between the planes of the benzotriazole and N-phenyl rings and the plane of the atoms that link these two rings are 79.56 (6) and 59.02 (5) degrees, respectively, while that between the two benzene rings is 64.12 (6) degrees. There are some inter- and intramolecular interactions in the crystal structure.

Unprecedented 5,5-connected (4(7)center dot 6(3)) (4(8)center dot 6(2)) structural topology: A lead biphosphonate with double layered structure

A new lead(II) phosphonate, Pb[(PO3)(2)C(OH)CH3]center dot H2O (1) was hydrothermally synthesized and characterized by IR, elemental analysis, UV, TGA, SEM, and single crystal X-ray diffraction analysis. X-ray crystallographic study showed that complex 1 has a two-dimensional double layered hybrid structure containing interconnected 4- and 12-membered rings and shows an unusual (5,5)-connected (4(7) . 6(3)) (4(8) .6(2)) topology. (C) 2008 Elsevier B.V. All rights reserved.

中国特有针叶树种对气候变化的敏感性研究

About 214 trees in 9 sampling sites, representing 5 endemic conifer species, were collected from the western Sichuan Province and eastern Qinghai Province, China. In this study, structure we try to investigate tree-ring sensitivity to climate in order to obtain primary information of reconstructing past climate from the trees in this region. All the 5 species present distinct ring boundaries ^ few ABS(absent rings) and available for cross-dating,which are all past the test by program COFECHA. Statistics for all the 8 tree-ring width residual chronologies present significant inter-correlation between series and high values of mean sensitivity. As well as the maximum latewood density of Picea crassifolia Kom and Pinus densata Mast. These results indicate usefulness of these chronologies for dendrochronological studies. Pearson correlation analyses were applied to provide a basic estimate of the causal relationships between tree-ring width and climate factors. We found some significant relationships between tree-ring width> maximum density and temperature as well as precipitation. Especially, there is high correlation between the maximum density of the Picea crassifolia Kom and the index of moisture, the ratio of precipitation and temperature, which can indicate well the climate; however the higher correlation can be see between the maximum density of Pinus densata Mast and the total temperature from June to September. Regardless of tree species, chronologies in our study region presented accordant variations of which may reveal strong common climate signal. Thus these chronologies are shown to be dependable for building tree-ring network in the nearly future. However, there are limitations in this study, only monthly mean of temperature and precipitation were available. Also, for this typical subtropical mountain system, meteorological stations are usually located in valley and biased to represent moisture conditions on the slopes. Thus the estimation of precipitation both in temporal and spatial domain was rather restricted. Further study, such as wood anatomy, physiology and densitometry, are needed for better understanding the environmental and climatic history in this area.

植物稳定同位素多尺度、高分辨率古气候信息综合辨识-以安图红松和红原泥炭为例

植物稳定同位素气候学因其具有坚实的理论基础，在古气候研究中倍受关注。同位素“语言”对气候变化的记录是一种“精确”记录。近30多年来，大量科学家不懈努力，提出并完善了植物C、H、O同位素分馏模型，为全球气候变化提供了理想的研究手段。古气候研究面临空前的机遇和挑战；不论是气候规律的发掘以及气候驱动机制的探讨，均需要大力加强。作者利用植物同位素气候学这一理想的研究“工具”，分别选取树轮和泥炭气候历史档案库作为信息载体，开展了中国全新世以来高分辨率、多时间尺度的气候信息综合辨识。我的工作表明：植物稳定同位素组成是理想的气候代用指标。树轮、泥炭档案库相结合，可以获得多尺度（年际、代际、百年以及千年时间尺度）、高分辨率气候信息，对于认识全球气候变化规律以及深入探讨全球气候动力学机制是十分重要的。1、安图红松树轮同位素气候代用记录研究（1）安图红松树轮同位素组成受多种气象因子的联合作用，因而单一地将某一同位素指标与某一气象因子做回归分析所得结果不甚理想。本论文构建了“温度一湿度”复合气候指标，取得了理想的结果。研究发现，不论是树轮δ13C还是δ18O，均与5-8月温湿复合指标显著相关。重建的气候变化与《安图县志》记录的气候变化事件大多吻合。证明这种新的研究方案是可行的，值得在以后的工作中进一步加强。（2）安图红松树轮δ13C灵敏地记录了该区过去200年来5-7月低云量变化。综合分析各种气象要素之间的相关关系以及气象要素与树轮δ13C之间的相关关系，作者认为，低云量对树轮δ13C的影响是一种间接影响。低云量非常显著地影响日照强度以及降雨量等气象因子，进而借助于日照强度及降雨量等气象因子在树轮δ13C中留下自身的变化“印记”。（3）功率谱分析证明，安图红松树轮δ13C、δ18O序列均包含了显著的准2年周期、准4年周期、准10-8年周期。分别是对东亚夏季风准两年振荡（QBO），ENSO准4年周期，太阳活动准11年周期的响应。（4）作者在传统树轮氢、氧同位素分馏模型基础上，同时引入“交换因子”和“蒸腾因子”两个新参数，改进了树轮氢、氧同位素分馏模型。改进的模型能利用树轮H、O同位素组成较准确模拟大气降水H、O同位素组成。改进的模型采用“自适应”方式，具有很大的灵活性，可望用于“用泥炭同位素组成模拟大气降水同位素组成”这项研究中。2、红原泥炭氧同位素气候代用记录研究（1）过去6000年来，红原温度变化趋势与金川、敦德温度变化趋势有很好的相似性，证明中国大多地区温度变化趋势是一致的。6000～4000aBP平均温度水平较低；4000-1500 aBP平均温度水平较高；1500aBP至今平均温度水平相对较低。4000aBP和1500aBP是近6000年温度变化序列中两个显著的转折点。（2）红原温度变化序列中记录到一系列低温突变，这些突变事件与金川、敦德、格陵兰、北大西洋，等等，广泛区域内温度突变事件具有很好的一致性。特别地，每当一次低温突变事件发生，通常有相应的社会结构重整、社会崩溃、古文明坍塌等重大历史事件与之对应。这进一步证实，气候变化（特别是气候突变）对整个社会经济和文明的冲击是十分明显的。（3）近6000年红原、金川温度变化趋势与大气14C变化趋势非常相似，暗示中国地区温度变化的主要驱动力来自太阳活动。功率谱分析进一步证实了这一结论。功率谱分析中最显著的周期信号是88-yr和123-127-yr年周期，体现了一种典型的世纪尺度温度变化特征。3、综合讨论（1）“红原-金川”平均温度变化趋势显示，近千年中国平均温度变化与经典的太阳活动极小期，如Darton极小、Maunder极小、sp6rer极小、oort极小，等等，表现一致。表明中国气温变化主要驱动力来自太阳活动。大约在1050-1250AD期间，中国温度水平较高。而同期大气14C，南极冰心10Be以及模拟的总太阳辐射等均表明太阳活动处于较高水平。大量树轮记录也表明近百年中国并无异常升温。这些资料表明，最近百年气温变化可能并未超出自然变率。（2）提出了“大洋温盐环流一季风”概念模型。这一模型能很好解释北大西洋温度突变与印度洋夏季风突变的一致性、中国东北和西南长期降雨趋势的反相性、北太平洋（温盐环流上翻区）温度记录与北大西洋温度记录的“跷跷板”效应（seesaw effect），等等。大洋温盐环流可能是主宰印度洋夏季风区、东亚夏季风区长期干湿变迁的主要因素。

Spin states and persistent currents in mesoscopic rings: Spin-orbit interactions

We investigate theoretically electron spin states in one-dimensional and two-dimensional (2D) hard-wall mesoscopic rings in the presence of both the Rashba spin-orbit interaction (RSOI) and the Dresselhaus spin-orbit interaction (DSOI) in a perpendicular magnetic field. The Hamiltonian of the RSOI alone is mathematically equivalent to that of the DSOI alone using an SU(2) spin rotation transformation. Our theoretical results show that the interplay between the RSOI and DSOI results in an effective periodic potential, which consequently leads to gaps in the energy spectrum. This periodic potential also weakens and smoothens the oscillations of the persistent charge current and spin current and results in the localization of electrons. For a 2D ring with a finite width, higher radial modes destroy the periodic oscillations of persistent currents.

Structures of energy spectrum and persistent currents in mesoscopic rings with radial potential barrier in magnetic field

The energy spectrum and the persistent currents are calculated for finite-width mesoscopic annular structures with radial potential barrier in the presence of a magnetic field. The introduction of the tunneling barrier leads to the creation of extra edge states around the barrier and the occurrence of oscillatory structures superimposed on the bulk Landau level plateaus in the energy spectrum. We found that the Fermi energy E-F increases with the number of electrons N emerging many kinks. The single eigenstate persistent current exhibits complicated structures with vortex-like texture, ''bifurcation'', and multiple ''furcation'' patterns as N is increased. The total currents versus N display wild fluctuations.

Comparative on causes and accumulation of selenium in the tree-rings ambient high-selenium coal combustion area from Yutangba；Hubei；China

IEECAS SKLLQG

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Notch sensitivity of circular rings subjected to impact loading

'Notch-sensitive regions' have been observed during a series of experimental investigations into the dynamic plastic behaviour and failure of thin-walled metallic radially notched circular rings with are-shaped supports subjected to concentrated impact loads. The experimental results show that the exterior notches at some regions have no effect on the deformation of the rings, but do have effect at the remaining regions. The notch-sensitive region is theoretically determined by using the equivalent structures technique; fairly good agreement has been reached between the simple theory and the experimental results. Both dimensional and theoretical analyses prove that whether a plastic hinge formed or not at the notched section does not depend on the mean radius of the ring and the input kinetic energy. It depends on the weak coefficient of the notched section and the angle of the support. Generally speaking, there are mainly three failure modes for a notched circular ring with are-shaped support under impact loading: Mode I, large inelastic deformation when the notch is outside the sensitive region, in this case the ring deforms as a normal one; Mode II, large inelastic deformation only at some part of the ring and tearing occurred at the notched sections; Mode III, large inelastic deformation and total rupture occurred at the notched sections. It is believed that the present study could assist the understanding of the dynamic behaviour and failure of other kinds of nonstraight components with macroscopic imperfections under impulsive loading.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.