正则系综

The main contents include ? the foundation of MD simulation cell in Grand Canonical Ensemble;? the establishment of elastic collision mechanism between hydrogen molecules and carbon nanotube walls and arithmetic design;? molecular dynamics simulation details of hydrogen physisorption in single walled carbon nanotube arrays and program design;? the acquirement and analysis of computer simulation results, where the influences of tube diameter, distance between tubes, temperature and pressure on hydrogen physisorption in SWCNTA are investigated in detail.

主要内容为：①巨正则系综分子动力学模拟元胞的创建；②氢分子与碳纳米管壁弹性碰撞机制的建立及算法设计；③碳纳米管阵列物理吸附储氢的分子动力学模拟细节及程序设计；④计算机模拟研究结果的获取与分析，重点研究了管径、管间距、温度和压强对单壁碳纳米管阵列物理吸附储氢的影响。

Three meshes ; mesoscopic coupled circuit ; canonical ensemble ; quantum fluctuation

三网孔；电容耦合电路；正则系综；量子涨落

The establishment of elastic collision mechanism between hydrogen molecules and carbon nanotube walls and arithmetic design;? molecular dynamics simulation details of hydrogen physisorption in single walled carbon nanotube arrays and program design;? the acquirement and analysis of computer simulation results, where the influences of tube diameter, distance between tubes, temperature and pressure on hydrogen physisorption in SWCNTA are investigated in detail.

主要内容为：①巨正则系综分子动力学模拟元胞的创建；②氢分子与碳纳米管壁弹性碰撞机制的建立及算法设计；③碳纳米管阵列物理吸附储氢的分子动力学模拟细节及程序设计；④计算机模拟研究结果的获取与分析，重点研究了管径、管间距、温度和压强对单壁碳纳米管阵列物理吸附储氢的影响。

The hydrogen-transfer reaction of HC≡CF→C=H was taken as an example to calculate the microcanonical unimolecular rate constants with consideration of the tunneling correction and the curvature correction and the selection of the rotation states.

以氟代乙炔的氢迁移反应为例，计算了隧道效应、曲率因子和转动选态对微正则系综单分子反应速率常数的影响。

The absorption characteristics and the structure at (0,0,1) plane of the 1,3,5-triamino-2,4,6-trinitrobenzene crystals of alternative copoly(vinylidene fluoride-chlorotrifluoroethylene) with various degree of polymerization has been studied by molecular dynamics simulations using compass forcefield and NVT ensemble model.

采用COMPASS力场和NVT正则系综的动力学模拟方法，搭建了聚合度分别为10， 50和100的偏氟乙烯/三氟氯乙烯交替共聚物，对交替共聚物在1，3，5-三氨基-2，4，6-三硝基苯的(0，0，1)晶面上的吸附和结构进行了分子动力学模拟。

Temperature and the Zeroth Law of Thermodynamics, Simple Thermodynamic System, Work, Heat and First Law of Thermodynamics, Kinetic Theory of the Ideal Gases, The Second Law of Thermodynamics, The Carnot Cycle and the Thermodynamic Temperature, Entropy, Phase Diagram of a Pure Substances, First-Order and Second-Order Phase Transitions, Introduction to Statistical Mechanics (including Partition for Canonical Ensemble, M-B 、 F-D 、 B-E distributions), Thermal Properties of Solids.

热物理 ( S0437)(3，0)/热力学( S0434)(3，0)温度及热力学第零定律，简单热力学系统，功，热及热力学第一定律，理想气体动力论，热力学第二定律，卡诺循环与热力学温标，熵，纯物质的相图，一阶与二阶相变，统计力学简介(包括：正则系综的配分函数，马克斯威尔-玻兹曼分布，费米-狄拉克分布，玻色-爱因斯坦分布等)，固体的热性质。

Monte Carlo simulation technique in the grand canonical ensemble with TraPPE force field by adjusting the partial force field parameter to fitting the isotherm adsorption of pure component was employed to simulate the adsorption of methane ,ethane and the sep- aration of their mixtures in siliclite-1 respectively.

采用TraPPE力场、巨正则系综蒙特卡罗的方法，通过调节部分力场参数，拟合纯组分等温吸附的实验数据，研究了甲烷、乙烷纯组分在silicalite-1中的吸附平衡性及其共混物的分离性。

Monte Carlo simulation technique in the grand canonical ensemble with TraPPE force field by adjusting the partial force field parameter to fitting the isotherm adsorption of pure component was employed to simulate the adsorption of m ethane , ethane and the sep- aration of their mixtures in siliclite-1 respectively.

采用TraPPE力场、巨正则系综蒙特卡罗的方法，通过调节部分力场参数，拟合纯组分等温吸附的实验数据，研究了甲烷、乙烷纯组分在silicalite-1中的吸附平衡性及其共混物的分离性。

By making use of the quantum canonic ensemble theory,the quantum fluctuations of a mesoscopic RLC circuit in the mixed state have been studied.

利用量子正则系综理论研究了介观RLC电路在混合态下的量子涨落。

Simulation results show that both freezing and coalescing processes have distinct stages.

对这些小尺寸团簇的结构变化采用基于嵌入原子方法的正则系综分子动力学进行计算机模拟。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。