分子

Its solution behaviors are similar to and even better than those of corresponding polyelectrolytes singly modified with the same hydrophobe to the added surfactant.

通过溶液共聚，将碳氢和氟碳这两种疏水单体无规地接枝到聚电解质主链上，得到的这类混合改性的聚电解质无论与碳氢小分子表面活性剂还是与氟碳小分子表面活性剂作用均表现出和同种大分子表面活性剂与小分子表面活性剂作用时相似甚至更好的缔合情形。

We find in the monolayer membranes hypericin have the right amount of cholesterol to stabilize monolayer, and at least three cholesterol molecules can support a hypericin molecule.

我们在分子单层膜中发现金丝桃素必须要有胆固醇才能稳定处於单层膜上，而且至少要三个胆固醇分子才能支撑一个金丝桃素分子。

The principle of molecular dynamics, the progress in related finite difference technique and interatomic potentiak, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information, and the special use of molecular dynamics and its combination with other computational methods are summarized.

综述了分子动力学模拟技术的发展，介绍了分子动力学的基本原理、有关的有限差分技术、势函数的发展、初始条件和边界条件的选取、平衡态系综及其调控、感兴趣量的提取、分子动力学的特别用途以及与其他计算方法的结合。

It is generally accepted that there are three kinds of binding modes for small molecules to DNA, which refer to intercalative binding, groove binding and electrostatic force.

对于小分子来说，分子的哪一部分插入DNA是很重要的因为它不仅有利于探索和开发新的核酸探针，而且有助于从分子水平上了解抗癌药物的作用机理，并为设计合成具有应用前景的高效的疾病诊断和化疗药物提供有用的信息。

The results of the present research are as follows, The correlation between physico-chemical properties of organic compounds and their competitive power was studied, and it was indicated that organic compounds preferable to form H-bonding with organic matter of sorbents have stronger competitive power; Sorption behaviors of ionizable organic compounds in different species and their competitive power were examined, and the results showed that phenols and carbonxylic acids with benzyl circle have much stronger competitive power in molecular species than in ionized species, because negative charges of anionic forms can depressed their adsorption on the surface of the sediment; in contrast, organic bases such as aniline and p-chloroaniline show weaker competitive power in molecular species than in ionized species, and this is because both species of the organic bases could adsorb strongly onto the sediment; there is a correlation between competitive power of organic pollutants in multi-solute systems and their sorption isotherm nonlinearity in single-solute systems, and organic compounds whose sorption isotherms is linear in single-solute systems hardly have competitive power in multi-solute systems; Competitive sorption effects in more than two-solutes systems was studied, and it was exhibited that mixture of two cosolutes each of which could suppress sorption of nominal solute onto the sediment had synergistically competitive sorption effect on the nominal solute; A method about incorporating sorption/desorption of organic pollutants into river water quality model was developed, and discussion about degree of sorption/desorption effect on model prediction for different organic compounds was made, which will provide theoretical basis and practical processes for setting up more accurate water quality model.

论文主要取得了以下研究成果。(1)有机化合物的吸附竞争能力与其物化性质具有相关性，易与沉积物有机质形成氢键的化合物其竞争能力也比较强；(2)可离子化有机化合物的吸附竞争能力与其存在形态有关。酚类、含苯环的羧酸类化合物，其离子态的吸附竞争能力远小于分子态，其机理为有机酸阴离子所带的负电荷抑制了表面吸附能力，主要发生分配作用；而苯胺类化合物，其离子态和分子态都表现出显著的竞争能力，而且离子态的竞争能力略强于分子态，原因在于有机碱阳离子所带的正电荷促进了其表面吸附能力；有机化合物竞争能力的强弱与其单组分吸附等温线的非线性程度具有一定的相关性，吸附等温线近似为线性的化合物没有或只具有微弱的竞争能力；(3)对目标有机化合物的吸附具有竞争效应的有机化合物混合后，将对目标有机化合物的吸附产生协同竞争效应；(4)以京杭运河为例，率先提出了将有机污染物的吸附／脱附作用及水文水力参数耦合到水质模型中的方法，并讨论了吸附／脱附作用对不同有机污染物预测模型的影响，为建立更准确的水质模型及进行更客观的风险和生态评估提供了参考依据。

In order to know irradiant dynamic process we must have excitation crosssection of electron collision with molecule. Incident electron energy is inintermediate range. At low energy, there are several good methods thatcalculate electron collision with molecule for example Variation, R-matrix.

此时入射电子的能量已经达到中能，在低能范围内的电子与分子散射有许多好的方法如变分法、R-矩阵方法，在高能范围内利用Born近似等方法也能得到满意的结果，在中等能量范围的电子与分子碰撞则没有相应的成熟的方法，使用比较多的是密耦(Closing-Couple)方法，这种方法将相互作用势分为静态势、交换势、极化势，在耦合态的选取上比较自由，可以根据实际的问题及分子的特性选取耦合作用比较强的通道，这样既能保证精度又能减少计算量。

With the varying of potential the adsorption behavior of picolinic acid is invariant,while the adsorption behavior of isonicotinic acid and nicotinic acid may change.

分析表明在电极电位负移过程中皮考酸分子一直采取通过羧基和苯环上的N原子侧立吸附在银电极表面，与之不同的是，异烟酸分子和烟酸分子在表面的吸附状态都随电位改变发生了变化，我们对此进行了分析和解释。

With the varying of potential the adsorption behavior of picolinic acid is invariant, while the adsorption behavior of isonicotinic acid and nicotinic acid may change. The probable reasons are given.

分析表明在电极电位负移过程中皮考酸分子一直采取通过羧基和苯环上的N原子侧立吸附在银电极表面，与之不同的是，异烟酸分子和烟酸分子在表面的吸附状态都随电位改变发生了变化，我们对此进行了分析和解释。

Adsorption isotherms were obtained with static adsorption method. Isosteric adsorption enthalpy, adsorption free energy and adsorption entropy were calculated according to the relationship of thermodynamic function. Isosteric adsorption enthalpy was between 29 kJ-mol"1 ~ 34 kJ'mol"1, which reveals that the main molecularly recognition interaction is hydrogen bonding.

通过静态吸附试验，测定了球状分子印迹聚合物对水溶液中茶碱的吸附等温线，利用热力学函数关系计算了球状分子印迹聚合物的等量吸附焓，吸附自由能和吸附熵，等量吸附焓在29.17 kJ·mol~(-1)～34.54 kJ·mol~(-1)之间，推测其分子识别的作用力主要为氢键作用。

Based on this core reaction, two significant libraries of isoxazole and triazole substituted methane derivatives and triazole substituted triazine derivatives were synthesized concisely from the inexpensive and readily obtainable small molecular starting materials which had been used in previous two chapters mostly.

以此为核心，以价廉易得的小分子原料通过数步反应，分别合成了异噁唑、三氮唑杂环取代的甲烷衍生物和三嗪联三氮唑杂环衍生物这两个比较有意义的小分子化合物库，达到了分子的多样化。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。