查询词典 canonical ensemble

Single-walled carbon nanotube array ; hydrogen storage ; physisorption ; grand canonical ensemble ; molecular dynamics simulation

单壁碳纳米管阵列；物理吸附；储氢；巨正则系综；分子动力学模拟

Thirdly, by adopting Lennard-Jones potential model and MD method, we build a MD simulation cell, which contains the information of a Grand Canonical Ensemble, and the elastic collision mechanism, and then simulate the process of hydrogen physisorption in single walled carbon nanotube.

然后，建立一个包含巨正则系综信息的分子动力学模拟元胞和弹性碰撞机制，采用Lennard-Jones势能模型和MD方法，对单壁碳纳米管储氢的物理吸附过程进行了模拟计算。

Monte Carlo simulations of phase equilibria for lattice polymer systems with chain length r=1,2,4,8 are carried out in the canonical ensemble. All chain molecules are introduced into the cell regularly upon initiation, followed by being perturbed through the repta-tion, end - rotate, crank - shaft and L - flip motions.

应用修正的Widom试验粒子方法在三维立方格子中计算了链节数分别为r=1，2，4，8的链状分子在不同温度、密度下的剩余化学位，然后运用热力学关系计算了以上系统在不同温度、密度下的化学位、压力和压缩因子，并求得系统的相平衡曲线和临界点。

By using grand canonical ensemble Monte Carlo method, machanism for the adsorption of methane in single wall carbon nanotubes at 74.05 K has been investigated. It is found that the adsorption of methane in smaller SWNTs, whose diameters are 1.22nm and 1.632nm, exhibits "pore filling" behavior. In contrast, for the SWNTs of diameter larger than 2.04nm, capillary condesation takes place.

采用巨正则系统MonteCarlo方法研究了甲烷在单壁碳纳米管(Singlewallcarbonnanotube，SWNT)中于低温74.05K下的吸附等温线及吸附机理，发现在两个较小的孔径(1.225nm和1.632nm)下单壁碳纳米管中甲烷的吸附有着明显的微孔所独有的"填充效应"，而在2.04nm以上的孔的吸附中会出现毛细凝聚现象。

Semi-classical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble II - Examples

半经典近似；对分子间作用，作定积分而得的PVTN性质；巨正则效果II

The phase equilibrium of linear molecule,ethane,has been simulated by using the NVT canonical ensemble Monte Carlo method,and the thermodynamic properties of the system including chemical potentials ?temperature?density?pressure,etc.

用恒NVT正则系综MonteCarlo方法模拟线形分子—乙烷的相平衡，得出化学势、温度、密度、压力等热力学数据。

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

Classical Statistical Mechanics; Hamiltonian and Ideal Gases; Factoring the Partition Function with the Semi-classical Approximation; PVTN Properties via Configuration Integral from Intermolecular Effects; Grand Canonical Ensemble I

经典统计力学；Hamilton函数与理想气体；半经典近似微分函数因数；对分子间作用，作定积分而得的PVTN性质；巨正则效果I。

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。

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。