部分取代苯定量结构-生物降解相关性(QSBR)研究

采用Ｃｈｅｍｓ３Ｄ中量子化学ＭＯＰＡＣ－ＡＭ１法计算了７种间苯胺类和８地苯酚的分子量高占有轨道能ＥＨＯＭＯ、分子最低空轨道能ＥＬＵＭＯ。用ＱＳＡＲ程序软件包查得分子体积Ｖｍ。结合分子连接性指数（＾３Ｘ,＾３Ｘ＾ｖ）对生物降解二级速率常数对数ｌｇＫｂ进行定量结构－生物降解相关性（ＱＳＢＲ）分析,通过回归分析,得到如下两个回归方程：ｌｇＫｂ＝－０．８３２－０．１１８Ｖｍ＋１．７４８＾３Ｘ＾ｖ,ｎ＝１５,Ｒ＾２＝０．８３２,ＳＥ＝０．５７７,Ｆ＝２９．７,ｐ＝０．０００。（１）ｌｇＫｂ＝０．１２４Ｖｍ＋１．７４９＾３Ｘ＾ｖ,ｎ＝１５,Ｒ＾２＝０．９９８,ＳＥ＝０．５５９１,Ｆ＝４１４８．９９,ｐ＝０．０００．（２）     

二种硼化物的电子自动旋共振波谱研究

用ＥＳＲ（ＥｌｅｃｔｒｏｎＳｐｉｎＲｅｓｏｎａｎｃｅ）波谱研究（Ｃ２Ｈ５）４ＮＢ１０Ｈ１０Ｃｕ和（ＣＨ３）４ＮＢ１２Ｈ１２Ｃｕ的结构和化学键。结果表明该系列化合物中＾１１Ｂ和＾１４Ｎ核与Ｃｕ＾２＋之间不是以共价键或者离子键形式直接连接,很可能存在着Ｃｕ－Ｈ－Ｂ桥键,但Ｃｕ＾２＋和＾１Ｈ之间的作用比较弱。（ＣＨ３）４ＮＢ１２Ｈ１２Ｃｕ中Ｃｕ＾２＋位于Ｂ１２Ｈ１２＾２－轴对称性配位场中,因而有较高的对     

LASERINDUCEDDISSOCIATIONOFKETENE（CH2CO）AT355nm：PHOTOACOUSTICSTUDIES

用光声方法观测乙烯酮分子的激光诱导离解以及研究离解碎片ＣＨ２（Ｘ３Ｂ１）的动力学。实验结果说明在３５５ｎｍ强激光辐射下，乙烯酮的非线性吸收只能诱导乙烯酮母体分子和（或）离解碎片的多光子离子化，这是造成光声信号随激光能量升高而降低的原因，再化合过程ＣＨ２（Ｘ３Ｂ１）＋ＣＨ２（Ｘ３Ｂ１）—→Ｃ２Ｈ２＋２Ｈ的速率常数是２．３９×１０－１１ｃｍ３ｍｏｌｅｃｕｌｅ－１Ｓ－１ＣＨ２（Ｘ３Ｂ１）＋ＣＨ２ＣＯ—→ＣＨ３＋ＣＨＣＯ的反应速度常数估计是１０－１２ｃｍ３ｍｏｌｅｃｕｌｅ－１Ｓ－１．     

CsSm（1—x）EuxI3体系及其荧光光谱

已知二阶稀土三元碘化物ＣｓＳｍＩ３的结构，以半径较小的Ｅｕ＾２＋取代Ｓｍ＾２＋，在ＣｓＳｍ（１－ｘ）ＥｕｘＩ３体系中，得到一系列与ＣｓＳｍＩ３同结构物化合物，它们的摩尔体积随着ｘ的增大而直线下降，形成了连续固溶体，在３３０ｎｍ激发下，固溶体的荧光发射在Ｘ≤０．８时，在６５０～８００ｎｍ处Ｓｍ＾２＋的ｄ→ｆ跃迁宽带发射，反映了Ｅｕ＾２＋→Ｓｍ＾２＋的能量传递。     

用双波长紫外光度法测定SDBS—PAAm混合溶液中SDBS的含量

针对在三元复合化学驱机理和应用配方研究中需要解决的混合溶液中表面活性浓度的定量分析问题,建立了一种用双波工紫外系数倍率法测定十二烷基苯磺酸钠－聚丙烯酰胺（ＳＤＢＳ－ＰＡＡｍ）混合溶液中ＳＤＢＳ含量的方法,同时考察了ＰＡＡｍ,ＳＤＢＳ,ＮａＣｌ和Ｃａ＾２＋的浓度以及ＰＡＡｍ的类型和溶液的ＰＨ值等因素对测定结果的影响。该方法的测定波长为２２２．３ｎｍ和２１４．９ｎｍ,用系数倍率关系式Ａ＝２Ａ１－Ａ２进     

Cl-和SO2-4对厌氧废水处理的抑制阈值

用人工配制高浓度有机废水分别研究了Ｃｌ＾－和ＳＯ４＾２－对厌氧生物废水处理的抑制作用和抑制阈值。在全混流厌氧恒化器和上流式厌氧污泥床（ＵＡＳＢ）反应器中分别得到了对厌氧消化基本无抑制作用（全混流恒化器：Ｃｌ＾－〈４．５ｇ／Ｌ,ＳＯ４＾２－〈１．８ｇ／Ｌ;ＵＡＳＢ：Ｃｌ＾－〈７．２ｇ／Ｌ,ＳＯ４＾２－〈３．０ｇ／Ｌ）;轻度抑制（全混流恒化器：Ｃｌ＾－＝４．５￣６．０ｇ／Ｌ,ＳＯ４＾２－＝１．８￣３．     

甘蓝型油菜萝卜质不育系恢复材料Ad-6(F4)测交二代恢复株TCF2的快繁及生根

油菜萝卜胞质不育系恢复材料Ａｄ－６（Ｆ４）测交二代恢复株ＴＣＦ２,在ＭＳ附加５ｍ ｇ／Ｌ６－ＢＡ＋ ０．５ｍ ｇ／Ｌ ＮＡＡ,３ｍ ｇ／Ｌ ６－ＢＡ＋ ０．２ｍ ｇ／Ｌ ＮＡＡ,３ｍ ｇ／Ｌ ６－ＢＡ＋ ０．３ｍ ｇ／Ｌ ＮＡＡ＋６００ｍ ｇ／Ｌ水解乳蛋白以及５ｍ ｇ／Ｌ６－ＢＡ＋ ０．３ｍ ｇ／ＬＮＡＡ＋ ５ｍ ｇ／ＬＡｇＮＯ３ 的不同培养基上诱导丛生芽,结果表明５ｍ ｇ／Ｌ６－ＢＡ＋ ０．３ｍ ｇ／ＬＮＡＡ＋ ５ｍ ｇ／ＬＡｇＮＯ３ 对ＴＣＦ２ 诱导丛生芽有较好的效果．小芽生根培养基为１／２ＭＳ效果最好．     

杂多阴离子层柱双氢氧化物（LDH—HPOMs）的热性质研究

采用ＴＧ、ＤＳＣ和ＸＲＤ等手段研究了多酸层柱双氢氧化物Ｍｓ２Ａｌ－ＸＷ１１Ｚ（Ｍ＝Ｃｏ＾２＋,Ｎｉ＾２＋;Ｘ＝Ｓｉ＾４＋,Ｇｅ＾４＋,Ｂ＾３＋;Ｚ＝Ｃｕ＾２＋,Ｎｉ＾２＋,Ｃｏ＾２＋）在空气气氛中的热解过程,得到了Ｃｏ２Ａｌ－ＸＷ１１Ｚ系列化合物的三步热分解机理和热稳定性序列,而对于Ｎｉ２Ａｌ－ＸＷ１１Ｚ系列化合物,则表现出不同的热解过程。     

SiC2分子电子光谱的ab initio研究

在ＭＲＳＤＣＩ／ＤＺ＋Ｐ水平上，计算了ＳｉＣ２分子７个电子态Ｘ＾１Ａ１，＾３Ｂ２，＾１Ｂ２，＾３Ｂ１，＾１Ｂ１，＾３Ａ２和１＾Ａ２的平衡构型和激发能。所得Ｘ＾１Ａ２和＾１Ｂ２态的平衡构型以及Ｘ＾１Ａ２→＾１Ｂ２的激发能和实验值符合很好。     

单次碰撞条件下研究He（2^3S）与CO碰撞的Penning电离过程

利用分子束方法研究Ｈｅ（２＾２Ｓ）＋ＣＯ的Ｐｅｎｎｉｎｇ电离过程。给出了产物ＣＯ＾＋（Ａ）和ＣＯ＾＋（Ｂ）的分支比为１：２．２。这被归结于ＣＯ（Ｘ）的１π和４σ轨道活性的差异。初生态ＣＯ＾＋（Ａ）的振动分布与相应的跃迁的Ｆｒａｎｃｋ－Ｃｏｎｄｏｎ因子一致。说明此电离过程是一个垂直跃迁过程。并详细给出了初生态产物ＣＯ＾＋（Ｂ，ｖ０３ ７＝０）和ＣＯ＾＋（Ａ，ｖ＇＝０，１，２，３）的转动温度，产物转动     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with     

Journal of Donghua University ( English Edition) Contents of Volume 31

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