基于自由体积理论及跨接方程的黏度推算模型

结合自由体积理论黏度模型与跨接方程,本文建立了一个适用于从气相到液相且包含临界区在内的黏度推算模型。以水为研究对象,对其对比密度ρ_r(0.01～2.57)、对比温度T_r(0.46～1.12)范围内的黏度进行了计算,计算值与文献实验值的相对偏差绝对平均值为1.81%,近临界区域相对偏差绝对平均值为4.6%。与现有的自由体积理论黏度模型相比,本文建立的黏度推算模型显著提升了近临界区域黏度的计算精度。     

应用胞腔理论计算纯物质的汽化热

1引言胞腔模型或称自由体积模型早在本世纪30年代就已经提出［’－‘］，但由于该模型的重要参数，即自由体积一直无法予以确定，以至于就无法用该模型来计算物质的一系列性质、作者曾于1985年利用胞腔型状态方程导出两个物质特性参数一内压因子和构形因子问，本文根据上述状态方程和两个特性参数导出了计算物质的自由体积公式。从此即可应用自由体积参数计算物质的热力学性质。本文是介绍应用自由体积参数计算纯物质的汽化热的方法。2自由体积模型的液体理论和自由体积的计算自由体积理论最早由Lennard－Jones和Devon－shire用来将液体的…     

新的适用于整个热力面的1,1,1,2-四氟乙烷(R134a)跨接状态方程

1前言作者建立了一个新型的符合临界重整化群理论的跨接状态方程，能够描述物质的整个区域热力性质山。鉴于R134a是R12的新的主要替代制冷剂，为了计算其整个区域的热力性质，本文将新跨接状态方程应用于R134a，以便提供一个能在整个区域计算R134a热力性质的状态方程。2新跨接状态方程作者建立了以下型式的新跨接状态方程l‘］：上式中，西方一r一IDZ户一p巾c；，一DI—TD；T—To／T；产为密度；pc为临界密度；T为温度；To为临界温度；矿对比过余Helmholtz自由能；A是Helmholtz自由能。新函数中，a。一30，a，一10；0—0．325和西一…     

气固两相流中颗粒-颗粒随机碰撞新模型

本文提出一种气固两相流中计算颗粒－颗粒碰撞新模型．该模型提出一种碰撞概率新概念,与已有模型相比,新模型对碰撞概率的思考另辟蹊径,由所得公式可以确定影响碰撞概率大小的因素．此外,该模型提出在所研究控制体中选择虚拟颗粒的方法,特别是对虚拟颗粒的粒径、速度和随机数之间提出相关性准则．它弥补了以往模型的缺陷．经过计算,验证了新模型的合理性．     

基于自适应耦合PDE模型的车牌图像去噪研究

针对车牌识别预处理中的图像去噪问题,提出一种自适应耦合偏微分方程(PDE)去噪模型;该模型在各项异性扩散模型的基础上,构造一种新的去除椒盐噪声的扩散项,能够根据噪声图像特点自适应控制扩散速度,有效抑制椒盐噪声,并将新的扩散项与各向异性扩散模型进行耦合,并提出一种新的耦合系数计算方法,根据图像信息自适应计算耦合系数,使得新模型能够在新的扩散项和各项异性扩散模型间自适应转换,有效去除车牌图像中的混合噪声;为了抑制去噪引起的图像边缘模糊问题,引入振动滤波进行逆滤波,增强图像的边缘信息;实验结果表明,自适应耦合PDE模型能更有效去除车牌图像中的混合噪声,保护图像的边缘信息,提高图像的峰值信噪比(PSNR);去噪后的图像更有利于后续的字符分割与识别,有效提高车牌图像的识别准确率。     

复杂地形下带自由表面水流的分离涡模拟

将分离涡模型(DES),即一种RANS和LES的混合模型,应用于带自由表面的地表水流运动,建立一套数值仿真模型.模型基于有限体积法,水平面内采用非结构计算网格,垂向为结构化网格,对流项离散格式采用二阶TVD格式,并行基于Open MP语言库.算例表明DES模型有助于揭示复杂地形条件下带自由表面水流的大涡拟序结构.     

双原子分子激发态势能的自旋相关局域Hartree-Fock密度泛函理论方法

基于自旋相关局域Hartree-Fock (SLHF)势函数，本文提出了一种计算双原子分子激发态势能的密度泛函理论(DFT)方法，并将该方法应用于和的激发态势能曲线的计算。在只考虑交换能的情况下，本文的DFT计算结果与文献中精确方法和Hartree-Fock (HF)方法的结果符合的非常好，说明采用SLHF势函数作为交换势的DFT方法是一个很好的计算激发态势能的方法。本文还计算和探讨了电子的关联势函数和关联能，发现传统的近似方法在较大核间距的情况下大大低估了电子的关联能.     

用能量法计算固有频率时的势能

用能量法计算固有频率时的势能刘桂荣（新疆机械电子工业学校乌鲁木齐８３００１１）在自由振动系统中，没有能量损失，振幅始终为一常数．这样的系统称为保守系统．在保守系统中，根据机械能守恒定律，在整个振动过程的任一瞬间，机械能应保持不变，即系统的动能和势能之...     

外电场下BH分子势能函数

运用密度泛函B3P86方法和cc-PV5Z基组,获得了BH分子基态在不同外电场下的键长、偶极矩和振动频率等物理性质参数.通过分析物理性质参数,判断离解电场所处的范围,设置合适的参数扫描该范围的单点能获得势能曲线.结果表明物理性质参数和势能值随外电场的变化而变化,特别是在反向电场中.利用Morse势模型拟合无外场下势能函数,得到的拟合参数与实验值吻合较好,采用偶极近似构建外电场下的势能函数模型,编制程序拟合对应的势能函数,得出拟合参数,再计算临界离解电场参量,结果与数值计算值较为一致,说明构建的模型是可靠和准确的.为分析外场下分子光谱、动力学特性和分子Stark效应冷却囚禁提供理论参考.     

NO+离子系统热力学性质的理论研究

基于课题组前期获得的研究双原子分子某电子态完全势能函数改进后的Hulburt-Hirschfelder (improved Hulburt-Hirschfelder,IHH)势能模型,结合实验测量得到的光谱常数和Rydberg-Klein-Rees (RKR)光谱数据,对NO⁺离子基态包含离解区在内的全程势能曲线进行研究.利用获得的完全势能曲线数值求解一维薛定谔方程,得到了体系包含高激发态在内的振转能级,并以此为基础计算获得体系总的内部配分函数,最后借助量子统计系综理论计算NO⁺离子系统在100—6000 K温度内的摩尔热容、摩尔熵、摩尔焓和约化摩尔吉布斯自由能.对NO⁺离子系统的研究结果表明,IHH势模型同样也适用于离子系统,计算的势能曲线与实验数据吻合良好,其精度优于HH势和MRCI/aug-cc-pV6Z势,且预测的热力学性质较HH势模型更接近实验值.本文提出的研究方法为通过双原子离子微观信息获取系统宏观热力学性质提供了一条新的有效途径.     

金属玻璃流变的扩展弹性模型

玻璃-液体转变现象,简称玻璃转变,被诺贝尔物理学奖获得者安德森教授评为最深奥与重要的凝聚态物理问题之一.金属玻璃作为典型的非晶态物质,具有与液体相似的无序原子结构,因此又称为冻结了的液态金属,是研究玻璃转变问题的理想模型材料.当加热至玻璃转变温度,或者加载到力学屈服点附近时,金属玻璃将会发生流动.由于热或应力导致的流动现象对金属玻璃的应用具有重要意义.本文简要回顾了金属玻璃流变现象,综述了流变扩展弹性模型的研究进展和未来发展趋势.     

Atomistic study on the activation enthalpies for interface mobility and boundary diffusion in an interface-controlled phase transformation

A multi-lattice kinetic Monte Carlo atomistic simulation method has been used to simulate the austenite to ferrite interface-controlled transformation in pure iron. By performing simulations with different amounts of “free volume” at the interface, quantitative relations between the activation energies for interface mobility, boundary self diffusion and bulk self diffusion were investigated. The effect of different interface orientations on the distribution of free volume over the interface, as determined by interface crystallography, and its consequences for interface mobility activation energy was also evaluated. The essential role of thermal fluctuations in free volume distribution at the interface has been shown. The activation enthalpy for boundary diffusion is shown to be larger than the interface mobility activation enthalpy.     

A thermodynamic approach to mechanical stability of nanosized particles

Thermodynamic stability conditions for nanoparticles (resulting from non-negativity of the second variation of the free energy) have been analyzed for two cases: (i) a nonvolatile nanosized particle with the size-dependent surface tension; (ii) the limiting case of larger objects when the surface tension takes its macroscopic value. It has been shown that the mechanical stability of a nanoparticle, i.e. its stability relative to the volume fluctuations, is defined by an interplay between the excess (“surface”) free energy and the volumetric elastic energy. According to the results obtained, noble gas clusters and metal nanoparticles satisfy the mechanical stability condition. At the same time, water nanodrops, as well as nanoparticles presented by nonpolar organic molecules, correspond to the stability limit. Among the investigated systems, the stability condition is not carried out for n-Pentane clusters.     

A new view on positronium in polymers

A new model is presented describing the annihilation of positronium in polymers. Ps is formed in the bulk and is trapped into the free volume holes with epithermal initial energy where it thermalizes towards its ground state. This model was verified by interpreting lifetime spectra in an amorphous cross-linked polyurethane.     

Explicit incorporation of cross-slip in a dislocation density-based crystal plasticity model

We present a crystal plasticity model that incorporates cross-slip of screw dislocations explicitly based on dislocation densities. The residence plane of screw dislocations is determined based on a probability function defined by activation energy and activation volume of cross-slip. This enables the redistribution of screw-dislocations and dislocation density patterning due to the effect of stacking fault energy. The formulation is employed for explaining the cross-slip phenomenon in aluminium during uniaxial tensile deformation of ?100? single crystal and a single slip orientation of single crystal, and compare the results with experimental observations. The effect of cross-slip on the stress–strain evolution is seen using this explicit treatment of cross-slip.     

Size and dimension effect on volume plasmon energy of nanomaterials

The influence of size and dimension on the volume plasmon energy of nanomaterials is examined, and the effect of band-gap variation and lattice contraction is explicitly included in our improvised phenomenological model. The advantage of this improvised model is the ability to predict the volume plasmon energy for low dimensional materials, literally free from any arbitrarily adjustable parameters. We find that the volume plasmon energy increases almost exponentially with decreasing size and this increase is shown to be the most evident for nanoparticles, as compared to nanowires and nanofilms of the same material. This is largely due to the variation in the surface/volume ratio with dimension modulation. More importantly, our improvised model outperforms other reported ones, bringing our predicted results closest to available experiments. In particular, for semiconducting/semi-metal nanoarchitectures, we demonstrate that the rapid increase in volume plasmon energy of nanomaterials is a direct consequence and interplay of band-gap variation and lattice contraction.     

Alternative Variational Approach to Cactus Lattices

In this paper, I will present an alternative approach to the Bethe or cactus lattice approximation, widely employed in the theory of cooperative phenomena. This approach relies on a variational free energy, which is equivalent to the Bethe free energy in that it has the same stationary points, but allows one to simplify analytical calculations, since it is a function of only single-site probability distributions, in the same way as an ordinary mean-field (Bragg-Williams) free energy. As an application, I shall discuss a derivation of closed-form equations for critical points in Ising-like models. Moreover, I will suggest a rule of thumb to choose the cactus lattice connectivity yielding the best approximation for the corresponding model defined on an ordinary lattice. PACS Numbers: 05.20.-y, 05.50.+q, 05.70.Fh, 64.60.-i, 64.60.Cn     

Radical reactions in organic crystals under pressure: Experiment and theory

The kinetics of radical transformations in gamma-irradiated dicarboxylic acid single crystals at a high pressure was studied by EPR spectroscopy. The activation parameters of the detachment of the hydrogen and reaction coordinates were determined. The dependence of the rate constant for the reaction on the pressure and crystal physical parameters was studied. The compression of crystals decelerated the detachment of hydrogen (the activation volumes were positive), and the rate-determining stage of the process was free volume fluctuations responsible for the approach of reagent active centers to each other and their arrangement and orientation along the reaction coordinate on the potential energy surface. The kinetic parameters of the reaction are closely related to the crystal characteristics such as the molar volume, compressibility, and thermal expansion coefficient. A theory describing this relation is suggested. Only part of the free volume was shown to be used for “reaction” fluctuations. The types of reagent motions responsible for the molecular organization of the transition state were identified.     

Influence of the mode of deformation on recrystallisation kinetics in Nickel through experiments,theory and phase field model

Abstract

In this paper, we report the influence of the mode of deformation on recrystallisation kinetics through experiments, theory and a phase field model. Ni samples of 99.6% purity are subjected to torsion and rolling at two equivalent plastic strains and the recrystallisation kinetics and microstructure are compared experimentally. Due to significant differences in the distributions of the nuclei and stored energy for the same equivalent strain, large differences are observed in the recrystallisation kinetics of rolled and torsion-tested samples. Next, a multi-phase field model is developed in order to understand and predict the kinetics and microstructural evolution. The coarse-grained free energy parameters of the phase field model are taken to be a function of the stored energy. In order to account for the observed differences in recrystallisation kinetics, the phase field mobility parameter is a required constitutive input. The mobility is calculated by developing a mean field model of the recrystallisation process assuming that the strain free nuclei grow in a uniform stored energy field. The activation energy calculated from the mobilities obtained from the mean field calculation compares very well with the activation energy obtained from the kinetics of recrystallisation. The recrystallisation kinetics and microstructure as characterised by grain size distribution obtained from the phase field simulations match the experimental results to good accord. The novel combination of experiments, phase field simulations and mean field model facilitates a quantitative prediction of the microstructural evolution and kinetics.     

Biodegradable PLGA-b-PEG polymeric nanoparticles: synthesis, properties, and nanomedical applications as drug delivery system

Liquid sodium containing titanium nanoparticles (LSnanop) of 10-nm diameter was prepared by dispersing titanium nanoparticles (2 at.% Ti) into liquid sodium with the addition of stirring and ultrasonic sound wave. The titanium nanoparticles themselves were prepared by the vapor deposition method. This new liquid metal, LSnanop, shows a remarkable stability due to the Brownian motion of nanoparticles in liquid sodium medium. In addition, the difference of measured heat of reaction to water between this LSnanop and liquid sodium indicates the existence of cohesive energy between the liquid sodium medium and dispersed titanium nanoparticles. The origin of the cohesive energy, which serves to stabilize this new liquid metal, was explained by the model of screened nanoparticles in liquid sodium. In this model, negatively charged nanoparticles with transferred electrons from liquid sodium are surrounded by the positively charged screening shell, which may inhibit the gathering of nanoparticles by the ??Coulombic repulsion coating.?? The atomic volume of LSnanop shows the shrinkage from the linear law, which also suggests the existence of cohesive energy. The viscosity of LSnanop is almost the same as that of liquid sodium. This behavior was explained by the Einstein equation. The surface tension of LSnanop is 17?% larger than that of liquid sodium. The cohesive energy and the negative adsorption may be responsible to this increase. Titanium nanoparticles in liquid sodium seem to be free from the Coulomb fission. This new liquid metal containing nanoparticles suggests the possibility to prepare various stable suspensions with new properties.