聚炔烃的极化率与其与多烯的比较研究

采用引入电场微扰的量子化学方法计算了聚炔烃Ｈ－（Ｃ＝Ｃ－）ｎ－Ｈ（ｎ＝１－２４）的电子极化率,讨论了聚炔烃分子的单位极化率α＾Ｔ／ｎ和α＾Ｔ／ｎ随碳链增长的变化规律,并将聚炔烃电子的极化率与多烯烃的电子极化率进行了比较研究,结果表明聚炔烃单位极化率小于多烯单位极化率,而分子极化率由π－电子所占比例是聚炔烃大于多烯。     

一类新型二胺的合成研究

本文报道以两种不同的还原体系ＮＨ２ＮＨ２—ＲａｎｅｙＮｉ／Ｃ２Ｈ５ＯＨ和Ａｌ—Ｈｇ／Ｈ２Ｏ，将３—取代—１，５—二（２—硝基苯氧基）—３—氨杂戊烷（Ⅰ—Ⅶ）还原为相应的二胺（Ⅷ—ⅹⅨ）．取代基分别为—ＣＨ２—ＣＨ＝ＣＨ２，—Ｃ４Ｈ９—ｎ，—ＣＨ２ＣＨ２ＯＣＨ３，—ＣＨ２ＣＨ２ＯＣ２Ｈ５，—ＣＨ２ＣＨ２ＯＣ４Ｈ９—ｎ，—ＣＨ２ＣＨ２ＯＣＨ２ＣＨ２ＯＣＨ３，—ＣＨ２ＣＨ２ＯＣＨ２ＣＨ２ＯＣ４Ｈ９—ｎ．产物经元素分析、１ＨＮＭＲ和ＭＳ证实其结构．     

链状分子体系的微扰理论研究（Ⅰ）——正一元醇和正烷烃的计算

对链状分子体系用微扰理论建立了理论模型。将链状分子按基团性质的不同划分为不同的链节，链节的参数用直径、能量参数、极化率、偶极矩和四极矩来表达，以区分同一分子内不同的链节。拟合了ｎ－Ｃ４Ｈ９ＯＨ～ｎ－Ｃ８Ｈ１７ＯＨ共５个正一元醇和Ｃ２Ｈ６～ｎ－Ｃ２７Ｈ５６共２６个正烷烃的汽液平衡数据，获得了３个链节：ＣＨ３、ＣＨ２和ＯＨ的共９个参数。饱和汽相密度拟合的总平均相对偏差是２．４％。用这些参数预测了以上物质的饱和液相密度，预测的总平均相对偏差是８．４％。所有参数在不同体系中维持不变。     

新型掺杂聚吡咯络合物吸附小分子行为的量子化学研究Ⅲ.PPCOC~ -H_2体系.Ⅳ.PPRUC-H_2体系

新型掺杂聚吡咯络合物吸附小分子行为的量子化学研究Ⅲ．ＰＰＣＯＣ＋－Ｈ２体系．Ⅳ．ＰＰＲＵＣ－Ｈ２体系刘尚长姜莉赵刚高扬丁洪生（辽宁大学化学系，沈阳１１００３６）关键词钴和钌络合物；掺杂聚吡咯；分子簇络合物；化学吸附；ＣＮＤＯ／２和ＤＶ—ｘα方法．本文...     

用密度泛函理论计算稠环分子的极化率

报道了用密度泛函（DFT）理论精确计算稠环烃系苯、蒽和菲分子的极化率结果。蒽和菲分子的几何构型优化采用HF／6-311G（3d,2p）;极化率的计算采用B3LYP／6—311＋＋G（3d,2p）。其结果与实验值符合得较好,也与相关的稠环多烯芳香烃的实验结果进行了关联。结果发现苯、蒽和菲分子的固有的极化率数据随着苯环的增加而增加,大约增加20．8个原子单位;分子的诱导极化率的数据随着苯环的增加而成线性增加,大约增加42．8个单位;而瞬时极化率的数据却不见有什么变化。     

密度泛函方法研究HFe（CO）_5~＋中H~＋的电离反应

用密度泛函方法（ＤＦＴ）的ＬＤＡ和ＮＬ／ＬＤＡ优化分子片试剂ＨＦｅ（ＣＯ）５＋和Ｍｎ（ＣＯ）５－的几何结构，并计算了Ｆｅ（ＣＯ）５的ＮＬ／ＬＤＡ质子亲合能，其值为７５１．６ｋＪ·ｍｏｌ－１，介于文献报道的ＨＣＮ和ＮＨ３的质子亲合能之间，解释了Ｆｅ（ＣＯ）５容易从Ｈ２ＣＮ＋中得到质子而难以由ＮＨ４＋夺得质子的实验事实。ＨＦｅ（ＣＯ）５＋电离Ｈ＋后其几何结构由Ｃ４ｖ对称性变为Ｄ３ｈ对称性，与等电子体ＨＭｎ（ＣＯ）５电离Ｈ＋后几何构型的弛豫相类似。ＮＬ／ＬＤＡ计算的分子片Ｆｅ（ＣＯ）５的弛豫能为－５９．７８ｋＪ·ｍｏｌ－１。计算结果还表明，ＨＦｅ（ＣＯ）５＋电离Ｈ＋后Ｆｅ→ＣＯ反馈π键得到加强，使得ＦｅＣ键缩短，ＣＯ键增长；同时，Ｆｅ原子上的电子电荷减少，而Ｃ和Ｏ原子上的电子电荷增加。Ｍｕｌｉｋｅｎ布居分析同样表明，在ＨＦｅ（ＣＯ）５＋电离Ｈ＋后，Ｆｅ和Ｃ之间的Ｍｕｌｉｋｅｎ键级增加，Ｃ和Ｏ原子之间的键级减少     

β－TCP／HA双相磷灰石粉末的制备及其性质的研究

通过严格控制反应条件，以共沉淀方式合成出不含α－磷酸三钙［α－Ｃａ３（ＰＯ４）２］（α－ＴＣＰ）并组成一定的β－磷酸三钙／羟基磷灰石［β－Ｃａ３（ＰＯ４）２／Ｃａ１０（ＯＨ）２（ＰＯ４）６］（β－ＴＣＰ／ＨＡ）双相磷灰石粉末，分析了β－ＴＣＰ／ＨＡ双相磷灰石粉末的理化性质．     

双(1,1′-苯并三唑)-α,ω-二酰胺的合成及其缓蚀作用

合成了４个以—ＮＨＣＯ（ＣＨ２）ｎＣＯＮＨ—链连接的双（１,１′－苯并三唑－α,ω－二酰胺化合物（ｎ＝２,４,７,８）,用红外光谱和核磁共振氢谱对其结构进行了表征。采用挂片失重法初步评价了它们在０．５ｍｏｌ／ＬＨ２ＳＯ４溶液中对铜的缓蚀作用,并用ＭＭ２分子力学程序讨论了缓蚀作用与分子结构的关系。     

萃取剂钠盐NaDTMPP与AEO9混合胶团的增溶性

测定并计算了ＮａＤＴＭＰＰ（二（２,４,４－三甲基戊基）膦酸钠）,ＡＥＯ９（Ｃ１４Ｈ２９－Ｏ－（ＣＨ２ＣＨ２Ｏ））９单一体系和混合体系对正己烷的增溶及在胶团和水相的分配系数。结果表明单一体系在其它条件相同情况下,正己烷的增容量ＡＥＯ９体系〉ＮａＤＴＭＰＰ体系;混合体系中,随ＮａＤＴＭＰＰ所占摩尔分数α的增大,分子间作用增强,分配系数Ｋ减小,饱和时增溶物与表面活性剂的摩尔比ｎ１／ｎｓ也减少。     

水－乙二醇体系中氯化氢的电池热力学

测定了２９３．２～３２３．２Ｋ间的７个温度下电池ＧＥ｜Ｈ２Ｏ（１－ｗ）＋Ｅｎ（ＯＨ）２（ｗ）＋ＨＣｌ（ｍ）｜ＡｇＣｌ－Ａｇ的电动势，由此求得了上述７个温度下，ｍ＝０．００２０，０．００５０，０．０１００，０．０５００，０．１０００ｍｏｌ／ｋｇ的ＨＣｌ在０～９０％乙二醇—水二元混合溶剂中的平均活度系数γ±与Ｐｉｔｚｅｒ参数；ＨＣｌ自水向各组成Ｅｎ（ＯＨ）２—Ｈ２Ｏ混合溶剂中的标准迁移自由能，标准迁移熵和标准迁移焓．最后从分子间相互作用的角度对ＨＣｌ在该混合溶剂中的热力学行为给予了理论解释．     

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.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

Design and analysis of generic LBS application developing platform

Location based services is promising due to its novel working style and contents.A software platform is proposed to provide application programs of typical location based services and support new applications developing efficiently. The analysis shows that this scheme is easy implemented, low cost and adapt to all kinds of mobile nework system.     

橡胶颗粒沥青混合料低温抗裂性试验研究

以AC-13级配为基础,将橡胶颗粒代替部分集料掺入混合料中,以低温弯曲试验为评价方法对不同橡胶颗粒掺量下沥青混合料的低温抗裂性进行研究,并引入应变能密度值对混合料的低温抗裂性进行综合评价.试验结果表明:橡胶颗粒沥青混合料试件的破坏微应变均超过2 300,满足冬寒区的技术指标;无论是否掺加橡胶颗粒,随着温度的下降,沥青混合料破坏时的最大弯拉强度增大,弯拉应变降低,劲度模量增大;弯曲应变能密度在胶粒掺量为1%左右时具有较大的弯曲应变能密度值,此时橡胶颗粒沥青混合料具有较好的低温抗裂性.     

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.     

Quantitative trait loci （QTLs） for quality traits related to protein and starch in wheat

Quality traits in wheat （Triticum aestirum L.） were studied by quantitative trait locus （QTL） analysis in a recombinant inbred line （RIL） population, a set of 131 lines derived from Chuan 35050 × Shannong 483 cross （ChSh）. Grains from RILs were assayed for 21 quality traits related to protein and starch. A total of 35 putative QTLs for 19 traits with a single QTL explaining 7.99-40.52% of phenotypic variations were detected on 10 chromosomes, 1D, 2A, 2D, 3B, 3D, 5A, 6A, 6B, 6D, and 7B. The additive effects of 30 QTLs were positive, contributed by Chuan 35050, the remaining 5 QTLs were negative with the additive effect contributed by Shannong 483. For protein traits, 15 QTLs were obtained and most of them were located on chromosomes 1 D, 3B and 6D, while 20 QTLs for starch traits were detected and most of them were located on chromosomes 3D, 6B and 7B. Only 7 QTLs for protein and starch traits were co-located in three regions on chromosomes 1D, 2A and 2D. These protein and starch trait QTLs showed a distinct distribution pattern in certain regions and chromosomes. Twenty-two QTLs were clustered in 6 regions of 5 chromosomes. Two QTL clusters for protein traits were located on chromosomes 1D and 3B, respectively, three clusters for starch traits on chromosomes 3D, 6B and 7B, and one cluster including protein and starch traits on chromosome 1D.