外磁场作用下液晶中向列序的计算

在格胞理论的基础上计算外磁场作用下液晶中的向列序，考虑分子短程关联后，序参数和内能对磁场强度的依赖关系与计算机模拟结果较好地符合。克服了平均场理论遇到的困难。     

磁场作用下向列型液晶中的分子取向短程关联

从分子统计理论的观点研究磁场对向列型液晶的作用。将向列型液晶的格胞理论推广到包含磁场作用的情况。这一理论考虑了分子取向短程关联。向列相序参数对约化温度的依赖关系和每个分子的约化内能对约化温度的依赖关系，与计算机模拟结果符合得相当好。计算了各向同性相最低过冷温度，理论结果与实验值和分子场理论的结果进行了比较。     

向列型液晶中分子短程关联的研究

向列型液晶中的分子短程关联有重要物理效应。但取向两体势包含高阶项时，现行理论不能给出可靠计算。本文在格胞理论的基础上发展新的数值方法解平衡态方程。我们不对取向分布函数作任何经验展开而得到精确的分子取向分布。给出了向列相一各向同性相转变点的序参数、熵变等量的准确数值结果，从而得到短程关联对推广的平均场理论的修正。 关键词：     

液晶胆甾相的统计理论

胆甾相螺旋性结构的形成,分子间位置关联起十分重要的作用。采用格胞模型,导出了指向矢满足的二阶微分方程。有胆甾相解,并确定了螺距。位置关联可导致螺距随温度变化。这一理论可推广用来讨论蓝相的分子理论。 关键词：     

双轴分子构成向列型液晶中向列序的计算

通过格胞理论研究双轴分子构成的向列型液晶。发展新的数值方法液晶中的向列序。不用任何函数展开,通过迭代方法求解平衡态方程得到精确的取向分布函数。计算了序参数和单分子内能对温度的依赖关系。给出了有关物理量在向列相一各向同性相相变点的值。数值结果较分子场理论更接近于Ｍｏｎｔｅ Ｃａｒｌｏ模拟的结果。     

气相爆轰波沿胞格的动力学机理研究

 建立了一种以子单元分析为基础,研究气相爆轰波沿胞格运动时的动力学机理的新方法。根据该子单元的性质和斜冲击波关系,首先推导了对撞前后前导冲击波沿胞格对称轴的马赫数之比和入射冲击波入射角及胞格几何性质的关系,求解了胞格结构中的三波点对撞问题。然后,采用爆炸波模拟前导冲击波的自持运动过程,求解气相爆轰波沿胞格的动力学过程,理论分析表明,气相爆轰波在胞格起点首先经历一个增长过程,然后才出现衰减。理论分析结果与实验和数值计算结果的比较表明符合得较好。     

液晶SmC*相螺旋结构的统计理论

采用格胞模型,定义在格胞中心上的分子取向序参量、质心位置序参量和两者耦合序参量。选用双轴性并有横向电偶极矩的分子的作用两体势,求出系统的自由能,对自由能求变分得到指向矢满足的微分方程,由此方程得到SmC^*相指向矢与分子层面法线倾斜,并沿该法线作螺旋式变化,求得倾斜角和螺距的近似表示式,计算了DOBAMBC等三种典型SmC^*相液晶的倾斜角和螺距随温度的变化,结果与实验相符。     

液晶SmC*相自发极化的统计理论

采用格胞模型，定义在格胞中心上的极化序参量．选用双轴性并具有横向电矩的分子作用势，求得系统的自由能，得到自发极化强度的大小和螺旋变化螺距的表达式．计算了DOBAMBC和3M2CPOOB等4种典型SmC^*相液晶的自发极化强度大小和螺距随温度的变化及其受分子横向电矩的影响，结果与实验相符．表明SmC^*相的自发极化强度主要产生于分子的双轴性和横向电矩． 关键词：     

向列型液晶的硬棒理论与分子取向短程关联

在向列型液晶的硬棒理论中引入分子取向短程关联。理论的出发点是Ｓｉｎ－ＤｏｏＬｅｅ的自由能表示，这一表示基于Ｃａｒｎａｈａｎ－Ｓｔａｒｌｉｎｇ状态方程。用包括了分子短程关联的取向熵代替原来平均场形式的取向熵项，得到新的自由能表示。通过自由能对分子取向分布求变分确定平衡态分布。对液晶ＰＡＡ进行了数值计算。给出了相变点序参数、熵变、相变点致密度和相对密度变化的计算值。考虑短程关联后的理论值较通常硬棒理论有显著改进。因此，在某种程度上克服了硬棒理论的困难。     

β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷热膨胀各向异性的量子化学计算与分子动力学模拟

在303～383 K和NPT系综和COMPASS力场下对β-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷(HMX)超晶胞初始结构的分子动力学模拟,得到常压下各温度的晶体平衡构型并发现分子的堆积方式不变;通过线性拟合求算出线膨胀系数与实验值相近,体现出明显的各向异性. 采用密度泛函理论方法对沿各晶轴方向膨胀率变化(100%～105%)的HMX单胞模型进行了总能计算,得到的能量变化率体现各向异性并与热膨胀系数值关联,建立了关联方程. 由此阐 释了HMX晶体热膨胀各向异性的本质即特定的分子堆积模式.     

液晶胆甾相中的分子短程关联

向列相液晶的二粒子集团理论被推广应用于研究胆甾相二维模型.手征性分子固定在三维简单立方晶格的格点上,而分子取向限制在二维.理论结果表明,平衡态螺旋波矢依赖于温度的变化,且存在胆甾相到向列相相变.通过考虑分子间短程关联,二粒子集团理论的数值结果较平均场理论更接近Monte Carlo模拟结果.     

A brief review of continuous models for ionic solutions: the Poisson-Boltzmann and related theories

The Poisson–Boltzmann (PB) theory is one of the most important theoretical models describing charged systems continuously. However, it suffers from neglecting ion correlations, which hinders its applicability to more general charged systems other than extremely dilute ones. Therefore, some modified versions of the PB theory are developed to effectively include ion correlations. Focused on their applications to ionic solutions, the original PB theory and its variances, including the field-theoretic approach, the correlation-enhanced PB model, the Outhwaite–Bhuiyan modified PB theory and the mean field theories, are briefly reviewed in this paper with the diagnosis of their advantages and limitations.     

A TWO PARTICLE CLUSTER THEORY FOR UNIAXIAL NEMATIC LIQUID CRYSTALS FORMED BY BIAXIAL MOLECULES

A two-particle cluster theory is presented to study uniaxial nematic liquid crystals formed by biaxial molecules, which interact with each other via dispersion forces. The equation for the molecular orientational distribution functions in two-particle cluster approximation is obtained and is solved by an terativemethod. The temperature dependences of the order parameter and of the internal energy per particle are calculated, and the values of the relevant quantities at the nematic isotropic phase transition are given. The present theory, by taking into account the short range correlations between molecules , yields improved results compared with the mean field theory.     

Test of a Fokker-Planck-Kramers equation treatment for short-time dynamics of diffusion-controlled reactions by molecular dynamics simulation in Lennard-Jones fluids

We test the extended Harris (EXH) theory for the dynamics of diffusion-controlled reactions using the molecular dynamics simulations in Lennard-Jones fluids. The EXH theory is based on the Fokker-Planck-Kramers equation in which the inertia effect on the molecular migration is taken into account. The time dependence of the theoretical survival probabilities of the reactant agrees with the simulation results if the potential of mean force and the initial equilibrium distribution are appropriately taken into account. The position dependence of the diffusion coefficient is not necessary in explaining the simulation results. On the other hand, the simulation results cannot be reproduced if the two-body or the uniform potentials are employed in the theoretical calculations.     

Application of the second—order ground—state correlation and random—phase approximation on photoionization cross section of manganese

Using the many-body perturbation theory,we have calculated the photoionization cross section of 3p and 3d subshells of the neutral manganese,and discussed the second-order ground-state correlation and random-phase approx-imation correlations in detail.This is the first theoretical calculation for manganese as far as we know .our calculated results are more consistent with the experimental results than those given by other methods in the literature.     

Effects of vibrational anharmonicity on 19F nuclear resonance in SF6

A Barker-Henderson like perturbation theory for polyatomic fluids is developed. The molecular interaction forces are assumed to be described by an interaction site model potential and the reference system is a fluid of hard interaction site model molecules.

The theory is used to study the equation of state of nitrogen, the theoretical results being compared with experimental data and with those coming from other theories. The agreement between theory and experiment is as good as that shown by Barker and Henderson theory for monoatomic systems.     

Polarization correlations in electron-nucleus bremsstrahlung: the short-wavelength limit

The short-wavelength limit of the electron-nucleus bremsstrahlung is re-investigated with special emphasis on the polarization correlations between incoming electron and emitted photons. A theoretical analysis of these correlations is performed within both the rigorous relativistic Dirac theory and the Dirac-Sommerfeld-Maue (DSM) approach which approximates the initial electronic state by a Sommerfeld-Maue wavefunction. Based on detailed calculations carried out for bremsstrahlung of electrons scattered from medium- and high-Z bare ions, we argue that the DSM approach is complementary to the exact partial-wave theory at sufficiently high collision energies. For such high-relativistic domains predictions are made for the polarization correlations relating to linearly polarized radiation.