正则系综

巨正则系综MonteCarlo方法模拟甲烷在活性炭孔中的吸附存储

Grand canonical ensemble Monte Carlo simulation of adsorption storage of methane in slit micropores

巨正则系综MonteCarlo模拟方法确定活性炭的微孔尺寸

Grand Canonical Ensemble Monte Carlo Simulation for Determination of Pore Size of Activated Carbon

经典Kerr黑洞和量子Kerr黑洞系统的微正则系综理论描述与统计自举条件

Microcanonical statistics of Kerr black holes and the bootstrap condition

改进的正则系综法对二阶Virial方程的推导

Derivation of quadratic virial equation of state by modified canonical ensemble method

通过将Nose所定义的扩展系统哈密顿量推广到刚性多原子分子系统中，严格地推导了刚性多原子分子在正则系综下的运动方程。

By specializing the Hamiltonian of Nose 's extended system in rigid multibody systems , we develop rigorous motion equations for rigid multibody molecular dynamics in canonical ensemble .

本文用恒NVT正则系综MonteCarlo方法模拟线性分子的相平衡特性。

The constant-NVT canonical ensemble Monte Carlo method has been used to simulate the phase equilibrium of linear molecule in this text .

提出了一个混合势模型，利用巨正则系综蒙特卡罗方法分别研究了氮气、甲烷及乙烷在MCM-41中的吸附等温线。

A hybrid potential model for MCM-41 and the grand canonical Monte Carlo simulation of the adsorption of simple fluids in it ;

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。

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

采用巨正则系综蒙特卡罗（GrandCanonicalEnsembleMonteCarlo，GCEMC）方法模拟了不同结构参数（管径和管间距）的单壁碳纳米管在不同操作工况（温度和压力）下的吸附储氢性能。

Hydrogen adsorption storage ability of single - walled carbon nanotube with different tube diameter and inter-spacing was simulated with Grand Canonical Ensemble Monte Carlo method in different operation temperature and pressure .

用分子动力学（MD）模拟方法在150～376K的温度范围内对液态水的微正则系综进行了研究。

The microcanomical ensemble of liquid water was studied by using molecular dynamics simulation at temperatures ranging from 150 to 376K .

ALADIN热曲线的微正则系综分析

Microcanonical Ensemble Analysis of ALADIN Caloric Curve

主要工作如下：（1）基于引力系统的长程性和非广延性，根据广义统计力学用微正则系综来讨论引力Toy模型。

Our main work is following : ( 1 ) A toy model of gravity in microcanonical ensemble is investigated according to generalized statistical mechanics which is more suitable to gravitating system because of its long range and non-extensive features .

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 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 ?

为了结合广义正则系综的优势，本文研究并实现了广义正则系综下的Wolff算法，该方法具有可控分布和动力性强的双重优势，增加MonteCarlo模拟的探测能力。

In combination of the advantages of generalized canonical ensemble , this work realizes the Wolff algorithm of generalized canonical ensemble , which has double advantages of distribution-adjustable and strong dynamics , and increases the detection ability of Monte Carlo simulation .

在此基础上，采用巨正则系综MonteCarlo模拟（GCEMC）和经典密度泛函理论来研究粒子间具有有效振荡势的模型流体的结构特性。

On these bases , the present author investigates the structural properties of a model fluid dictated by an effective inter-particle oscillatory potential by grand canonical ensemble Monte Carlo ( GCEMC ) simulation and classical density functional theory .

本论文的主要目的是探讨正则系综平衡态的对热纠缠。首先研究了哈密顿量为H（XXX）

In this paper , we mainly study pairwise thermal entanglement of thermal equilibrium state in a canonical ensemble . Results show that it is about 700 ~ 800 s for the tested-bearing to reach its thermal equilibrium state during start-up under the full lubricating condition .

分别从Kerr黑洞的经典谱和量子谱出发，建立了一个居于微正则系综理论描述的系统态密度的不等式，并由此证明了Kerr黑洞满足统计自举（bootstrap）条件。

The microcanonical statistics of the Kerr black holes is analyzed . We have set up an inequality in the microcanonical density for both continuous spectrum and discrete spectrum , and have verified that Kerr black holes obey the statistical bootstrap condition .

将黑洞看作由裸黑洞和二维热力学面（黑洞的视界）组成的正则系综，利用量子统计方法给出黑洞Hawking辐射的能量谱。

When we take the black hole as a canonical ensemble composed of a naked black hole and the two-dimensional thermodynamic surface ( horizon of the black hole ), using the quantum statistical method , we derive the energy spectrum of the black hole Hawking radiation .

本文采用分子模拟的巨正则系综蒙特卡洛方法（GCMC）和分子动力学方法（MD），通过比较甲烷在构造煤和相应的原生结构煤中吸附及扩散的差异，旨在寻求瓦斯突出的微观原因。

The objective of this work is to explore microscopic reasons to gas outburst by comparing the differences of adsorption and diffusion for methane in deformed coal and corresponding undeformed coal using molecular simulation of grand canonical Monte Carlo ( GCMC ) and molecular dynamic ( MD ) simulation .

应用微观sdIBM-2形式体系、正则系综平均法和鞍点近似，能计算出核在有限温度下的比热，比热峰的存在表明核发生了热激发相变。

Using microscopic sdIBM-2 formalism and procedure of canonical ensemble average , finite-temperature specific heat of nuclei is calculated . The existence of peaks in the specific heat shows the occurrence of phase transition of thermal excitation mode .

单分子微正则系综振动选模反应速率常数的计算

Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions

正则系综中介观耦合电路的量子涨落

The Quantum Fluctuation of a Mesoscopic Coupled Circuit in the Canonical Ensemble

建立在正则系综的基础上，对自洽场理论模型进行重点介绍。

Based on the canonical ensemble , self-consistent field theroy model was highlighted .

正则系综法处理经典实际气体的混合问题

Some problems on the conventional way of mixing real gasses by canonical assemblage

刚性多原子分子的正则系综分子动力学算法

Rigid multibody molecular dynamics algorithm in canonical ensemble

氟代乙炔氢迁移反应微正则系综速率常数的计算

Calculation of the Microcanonical Rate Constants for the Hydrogen-transfer Reaction of Fluoro Substituted Acetylene

采用正则系综理论，计算出核的有限温度比热容。

Under canonical ensemble theory , their finite temperature specific heat capacity is calculated .

理想体系巨正则系综中粒子数密度的热力学涨落

Thermodynamical Fluctuation of Number Density of Particles in Grand Canonical Ensemble of Perfect Systems

吉布斯佯谬的正则系综讨论

Systematic and General Discussion on Gibbs Paradox

运用正则系综理论证明了经典实际气体混合后的一些新性质；2.给出了任何相互作用模型下的各种气体相互作用项的计算公式；

Some new characteristics of the conventional ways of mixing real gasses proved by canonical assemblage ;