DNA上电荷转移的理论研究

DNA上电荷的转移过程对许多生物化学和生物物理过程起着相当重要的作用，而本论文的主要研究方向即是利用动力学的方法发展双链模型研究DNA上电荷转移过程。根据已有的donor-bridge-acceptor模型的基本想法，论文给出了双链模型的哈密尔顿算符，解释了环境振子哈密尔顿算符与总的哈密尔顿算符中耦合项的关系。在双链模型的计算中，获得了良好的电荷密度衰减曲线。在对桥链长度变化的计算中，得出具有3或4个碱基对的桥链作为电荷转移机理的转折点，在这个折点两边的不同桥链长度的DNA链具有不同的衰减常数。而在对序列变化的计算中，可以看出，由于碱基之间的转移积分的差异导致了不同序列的链上电荷转移速度具有明显的差异，但是这种差异要远小于由于桥链长度不同而带来的速率的快慢。     

不同常压流化床煤气化方案的模型预测 Ⅰ. 模型建立及验证

为评价不同气化方案对常压流化床气化的影响，从化学动力学角度并结合化学平衡建立了流化床气化模型，该模型考虑了煤热解和气化所经历的各反应过程。模型预测结果与文献报道的试验数据吻合较好，气化组分的平方误差和在10%左右，表明该模型可以用来预测各种气化方案对常压流化床气化的气化过程、生成煤气组分和气化效率等方面的影响。     

应用基团贡献法关联抗生素的高效液相色谱的保留值

应用ＵＮＩＦＡＣ基团贡献模型计算了４种头孢菌素在ＯＤＳ柱上及不同配比甲醇－水体系中的活度系数，采用多元线性回归法关联了头孢菌素－甲醇－水体系的反相高效液相色谱的保留值，可预测不同配比流动相下的容量因子，经验证实验值与计算值的对误差小于１０％。     

不同常压流化床煤气化方案的模型预测 Ⅱ. 模型预测及分析

利用已建立的流化床煤气化模型系统地研究了不同气化方案下的流化床煤气化性能，包括空气气化、空气/蒸气气化、空气/二氧化碳气化、氧气/水蒸气气化、氧气/二氧化碳气化5个气化方案，结果表明：空气/水蒸气和氧气/水蒸气方案具有较优的气化效率和较高的煤气品质，氧气/蒸气气化方案在煤气组分、气化效率和热效率等方面比空气/蒸气气化方案更具优势。     

模型素材差异对初中生“分子和原子”概念认知水平影响的观测工具设计

模型是为了理解事物而对事物做出的一种抽象，不同模型对学生关于同一概念的认知理解会产生不同的影响。以初三化学“分子和原子”章节为载体，设计了可以观测模型素材差异对初中生“分子和原子”概念认知水平影响的3份工具。     

无机玻璃Li2O·2SiO2的结构松弛(Ⅰ)——TNM唯象模型描述

简介了结构松弛的主要特点及其唯象Ｔｏｏｌ－Ｎａｒａｙａｎａｓｗａｍｙ－Ｍｏｙｎｉｈａｎ模型的建立，产用此模型对无机玻璃在不同老化时间及不同老化温度下的结构松弛行为进行了模拟，得到了４个可调参数Ｘ，β，Δｈ和Ａ，其中β，Δｈ和Ａ不随老化温度及老化时间而发生变化，Ｘ则随老化时间的增加而增大，随老化温度的降低而降低。     

石油沥青质的NMR测定及其模型分子推测

从6种不同原油中分离提取了正己烷不溶的沥青质，测定了沥青质的1H NMR(Nuclear Magnetic Resonance)和13C NMR谱，从不同类型氢和碳原子的质量分数计算得到了一系列平均结构参数，结合相对分子质量测定和元素分析，给出了沥青质基本结构单元的平均分子式，推测了模型分子的结构。结果表明，沥青质的基本结构单元可以用稠环芳烃连接环烷烃和烷基侧链并含氧、氮和硫等杂原子的单元表示，结构单元之间形成缔合体，缔合数为4～6。     

静态GM（0,6）灰色模型在预测气相色谱保留指数上的应用

本文从麦克雷诺（ＭｃＲｅｙｎｏｌｄｓ）相常数法出发推导了五种标准物质与任意溶质ｉ的色谱保留指数之间的关系符合灰色ＧＭ（０，６）模型，对它们进行了灰色建模。获得了很高的模型精度，并根据模型式预测了涂有不同固定液色谱柱中的溶质ｉ的保留指数。通过预测值与文献值的比较，得到了良好的预测精度。     

快速多模型回归分析方法的研究

逐步回归[1]是变量选择的常用方法．由逐步回归法得到的数学表达式不一定是最优数学模型，所以有其局限性．假如有m个变量x；，x。，……，x。，我们希望得到分别包含1个变量、2个变量、……、直至m个变量的最优回归方程，可以采用组合算法C：，对每个子集的所有组合进行回归分析，然后从C：个回归方程中选出最优的数学模型．由于随着变量个数m的增加，总的回归次数以2”的形式倍增，运算量大，时间长．此时可采用快速多模型（LeaPsandbounds）回归分析［‘j．此法为一种快速多模型回归，据此可以得到一组含有不同变量个数的最优方程．该…     

辅酶B12及其模型化合物

辅酶B12，即5’-脱氧腺苷钴胺素，是一个天然存在的有机金属化合物。它与维生素B12，即氰钴胺素组成和结构相似，但生理功能不同，维生素B12是一种抗恶性贫血的药物，而辅酶B12在生物体内多种代谢过程中起着重要作用，其中研究得最多的是与分子内重排有关的酶反     

Dichroism of absorption and polarization of phosphorescence of molecules of the closed form of nitrobenzospirothiopyran

The spectral-polarization characteristics of absorption and phosphorescence of molecules of the initial form of nitro-substituted indolinospirobenzothiopyran were studied in oriented polyethylene films and in solutions with different polarity. An oscillator model of the electron transitions responsible for the formation of absorption and luminescence spectra was suggested. It was established that the principal differences in the spectral and photophysical properties of the compound studied and its oxygen-containing analog are associated with the fact that the electronegativity of the S atom is lower than that of the O atom. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1143–1146, June, 1997.     

非那雄胺合成工艺改进

非那雄胺能抑制5α-还原酶的活性,明显降低二氢睾酮水平,是一种治疗良性前列腺增生的有效药品。该合成工艺以甾烯酮酸为原料,将其与氯化亚砜反应,无须分离即与叔丁胺反应得17β-酰胺化合物,再氧化开环,环合,氢化,脱氢合成了非那雄胺。经元素分析、IR、1HNMR、13CNMR、MS分析表征了其结构。该法无须使用昂贵的2,2-二吡啶二硫化物和剧毒药品苯亚硒酸酐,且以乙酸铵代替氨气,降低了对设备的要求和腐蚀,更适用于工业生产。     

Determination of heats of detonation and influence of components of composite explosives on heats of detonation of high explosives

The heats of detonation of 20 simple high explosives and explosive mixtures were determined by means of an adiabatic detonation calorimeter designed by the authors. The results indicated that the performance of the instrument was reliable and the experimental data were very accurate. For explosive mixtures, there was a linear accumulative relationship between the heats of detonation of the explosive mixture and its components. Accordingly, the heats of detonation of explosive mixtures could be calculated directly from the heats of detonation of simple explosives and the characteristic heats of other components. The experiments showed that the gold or brass shell of the cylindrical charge could be substituted by a thick-walled porcelain shell, which had the advantage of cheapness.

     

Synthesis of phenolic components of Grains of Paradise

Two vanilloids, (5E)-8-(4-hydroxy-3-methoxyphenyl)oct-5-en-4-one (1) and 4-[3-hydroxydecyl]-2-methoxyphenol (2), isolated from the dried seeds of Grains of Paradise (Aframomum melegueta), were synthesized; the latter compound was made as the S-enantiomer and the material derived from the seeds was found to be a 1:1.7 mixture of the R and S isomers. The synthetic route used should allow the preparation of analogs having extended alkyl chains and consequently different lipophilicity, and 3, a homolog of 2, was also prepared.     

Summary of development of the theory of stability of colloids and thin films

In this review, the research of the author in the field of colloidal systems is summarized. The factors influencing colloidal stability are systematized and analyzed. Examples are presented to illustrate the practical utilization of the theory of stability of colloids and thin films.This review was prepared on the basis of the works of the author, which were awarded the State Premium for 1991 in the field of science and technology, chemistry section.Institute of Physical Chemistry, Russian Academy of Sciences, 117915 Moscow. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 8, pp. 1708–1717, August, 1992.     

Study of hydration of two cements of different strengths

Main hydration products of two cement pastes, i.e. CSH-gel, portlandite (P) (and specific surface S) were studied by static heating, and by SEM, TEM and XRD, as a function of cement strength (C-33 and C-43) hydration time (th) and subsequent hydration in water vapour.Total change in mass on hydration and air drying, M_o, increased with strength of cement paste and with hydration time. Content of water escaping at 110 to 220°C, defined as water bound with low energy, mainly interlayer and hydrate water, was independent on cement strength but its content increased with (th). Content of chemically bound (zeolitic) water in CSH-gel, escaping at 220-400°C, was slightly dependent on strength and increased with (th). It was possibly derived from the dehydroxylation of CSH-gel and AFm phase. Portlandite water, escaping at 400-500°C, was independent on cement strength and was higher on longer hydration. Large P crystals were formed in the weaker cement paste C-33. Smaller crystals were formed in C-43 but they increased with (th). Carbonate formated on contact with air (calcite, vaterite and aragonite), decomposed in cement at 600-700^oC. It was high in pastes C-33(1 month) and C-43(1 month), i.e. 5.7 and 3.3%, respectively; it was less than 1% after 6 hydration months (low sensitivity to carbonation) in agreement with the XRD study showing carbonates in the air dry paste (1month), and its absence on prolonged hydration (6 months) and on acetone treatment. Water vapour treatment of (6 months) pastes or wetting-drying increased this sensitivity.Nanosized P-crystals, detected by TEM, could contribute to the cement strength; carbonate was observed on the rims of gel clusters.This revised version was published online in November 2005 with corrections to the Cover Date.     

氯氧化镁生成热的研究

用氧化镁氯化镁水溶液制备了8水合氯氧化镁[nMg(OH)2·MgCl2·8H2O], 并测定了其在盐酸中的溶解热, 实验结果表明, 氯氧化镁溶解热与n值呈线性关系, 根据溶解热求出5Mg(OH)2·MgCl2·8H2O和3Mg(OH)2·MgCl2·8H2O的生成热分别为-7727.1和5888.1kJ·mol^1^-。     

Thermodynamics of the formation of oxosulfides of rare-earth elements

The enthalpies of solution of several oxosulfides of rare-earth elements and the high-temperature enthalpies of oxosulfides and oxosulfates of lanthanum and yttrium were measured using solution calorimetry and high-temperature microcalorimetry techniques. Standard enthalpies of formation and some thermodynamic properties of oxosulfides and oxosulfates were calculated. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2 pp. 294–297, February, 1997.     

恶臭嗅辨实验室建设探讨

针对恶臭测试的环境影响问题,提出了解决的实例方案,并对方案的要点及优缺点进行讨论,此方案在实际操作中具有较好的效果。