分子运动

In theory, kinetic theory of gases with classical mechanics and statistical methods based on the thermal motion and interaction to make the appropriate simplifying assumptions, gives molecular modeling and collision mechanisms, using probability theory dealing with a large number of elements of collective behavior, characterized by the collective movement find the statistical average value.

理论上，气体动理论以经典力学和统计方法为基础，对热运动及相互作用做适当的简化假设，给出分子模型和碰撞机制，借助概率理论处理大量分子的集体行为，求出表征集体运动的统计平均值。

In this thesis, we focus on the theory for the interaction of molecular dipole moment with external electric field and use the numerical simulation to investigate the rotational state-selection of polar molecules in a hexapole electric field and the laser-field role of alignment or orientation for molecules based on semi-classical treatment, the detail is the numerical calculation for a quantum mechanical treatment of molecules and their interaction with the external field and a classical electrodynamical treatment for static electric field.

本文研究是在描述分子偶极矩（永久偶极矩或诱导偶极矩）和外电场相互作用的基础上，我们建立了对分子态选择和角动量取向、准直研究的半经典理论框架（即分子体系状态、能量及与外场相互作用使用量子理论描述，分子的运动轨迹使用经典电动力学描述），并利用数值计算方法对静电场和随时间变化电场作用下分子的转动态选择、取向和准直过程进行了研究。

Based on parameter free interionic potentials of the Gordon Kim modified electron gas formalism extended to molecular ions, the structure phase transitions in ionic molecular solids of the perovskites ABX 3 are discussed, which take the results of molecular dynamics simulations of KCaF 3 as an example.

基于无调节参数的Gordon－Kim势和一种检测离子运动的新技术，以KCaF3的分子动力学模拟结果为例，对钙钛矿ABX3的离子分子固体的结构相变作了探讨。包括对阱势、折叠结构、能垒、超离子态、稳定性骨架和离子分子集团BX6的"尺寸"和"形状"。以期对离子分子固体的结构相变有一个基本了解

This lends themselves to be effective inmonitoring the dynamics of the micelle core and shell, respectively.

因此，16-DSA和16-DSE的ESR波谱能模拟胶束核中分子的运动，而5-DSA则能模拟胶束壳中分子的运动。

Under the guidance of my teacher, a new model on unidirectional motion of molecular motor is put forward, in which the interaction between two heads is taken into account for the first time.

本文首次提出了双头相互作用的分子马达定向运动机制的模型，尝试了物理上研究分子马达定向运动机制的新方法。

Objects in the thermal motion of molecules in a measure of average energy, it belongs to the molecular thermal motion of objects within the equilibrium molecular kinetic energy of the average statistics.

物体内分子的热运动平均能量的度量，它属于物体内的分子热运动平衡状态下分子动能的平均统计值。

Through the Raman experiment data obtained above, the order parameters were determined and the orientation distribution graphs of BY and MO in BSFs were given. BY molecules were mainly oriented towards the plane of BSFs, but there was some probability towards other directions. The phase transition of the BSF from gel-to-liquid crystal resulted in a decrease of orientation distribution along the plane of the BSF and a increase diverging from the plane.

BY分子主要沿90°方向取向，但其它方向亦有一定的取向几率；MO分子的取向分布对BSF相变的反映是其有序程度的变化，BSF从凝胶态到液晶态的相变导致MO分子沿90°方向取向几率减小，而沿其它方向的取向几率增加，这实际对应MO分子热运动程度的增加。

For intramolecular electron transfer reactions in solution,the fluctuations of the intramolecular vibrational modes are much faster than that of solvent mode.Thus,the reaction-diffusion equation is commonly used to describe the motion of solvent,with a sink function to treat the vibrational high-frequency mode.Based on this theory-so -called the Sumi-Marcus theory,we proposed an imaginary-time split operator approach to solve the reaction-diffusion equation.The approach is applied to evaluate the intermolecular ET rate between oxazine 1 and N,N-dimethlaniline.By measuring the two average survival times of the donor state probability and the rate constant in long time limit,the full kinetics of the ET is revealed with a variety of sink functions.

对于扩散控制的溶液中的电子转移反应，分子内振动模的运动比溶剂运动快很多，Sumi-Marcus理论提出用反应扩散方程(reaction-diffusion equation)处理溶剂的扩散运动，而分子内的振动用sink函数来表示，我们基于此理论发展了用虚时间分裂算符的方法(imaginary-time Split operator approach)解反应扩散方程，并将其应用于嗪1(oxazine 1，OX1)和N，N-二甲基苯胺分子之间的电子转移反应，Sink函数采用几种不同的微扰表达式，通过计算得到给体几率衰减的两种平均速率和长时间极限下的速率常数，揭示了该体系电子转移过程中的一些动力学性质。

The structural relaxation parameters of PES-C are obtained by curvefitting of experimental datas according to KWW equation and NMphenomenal model. These parameters are limiting enthalpy relaxation 〓,non-exponentiality parameter β, characteristic relaxation time log 〓,non-linearity parameter x, and so on. It is found that the structural behaviorhas a strong dependence of the change of molecular weight for differentmolecular weight PES-C samples.

我们用分子链段的运动性随分子量的变化对此作了解释，同普通柔性链高聚物相比， PES-C的分子链的中间部分所受的限制更为强烈，相对只有链端部分可以相对自由运动。

Moreover, taking the adsorption process from oven-dry state to the equilibrium state in 20℃,60%RH environment as an example, the dielectric relaxation based on the reorientation of adsorbed water molecules was separated out from that based on the methylol groups in the amorphous region of wood cell wall.

以绝干状态→20℃，60%RH 平衡态的吸湿过程为例，将基于吸着水分子回转取向运动的介电弛豫与基于木材无定形区中伯醇羟基回转取向运动的介电弛豫进行分离，并在 Eyring 的绝对速度反应论的基础上，求得了与吸着水分子进行回转取向运动相关连的热力学量，得到了在吸着过程中吸着水分子与木材吸着点之间的氢键结合随着水分吸着进程的变化情况。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。