范德瓦耳斯气体体积修正的新计算方法

范德瓦耳斯方程能够较好地描述实际气体的热力学过程,方程中的参数b是因实际气体分子的体积而引入的修正量.本文通过考察分子之间的相互碰撞事件,计算得到了范德瓦耳斯气体体积的修正值,约等于1 mol气体所有分子体积总和的4倍,结果与其他方法得到的结果一致.这是一种新的计算思路和方法.     

一维真实气体的状态方程

我们知道,对于理想气体,有两条基本假定:一是忽略分子固有体积,二是忽略除碰撞外的分子之间相互作用。而真实气体往往是不能忽略这两个因素的。要得到描述真实气体的行为,必须对理想气体的状态方程进行修正。为此,我们将用统计力学的方法建立一维真实气体的状态方程,并对它进行简单的讨论。     

核物质中的三体核力效应和相对论效应

在BHF理论框架内,利用两体现实核力和微观三体核力研究了核物质状态方程,仔细计算和分析了核介质中不同的基本微观过程导致的三体核力对核物质状态方程的贡献,与相对论DBHF方法的计算进行了比较.结果表明,DBHF方法中包含的对核物质状态方程的主要相对论修正来自于核介质中伴随着自由核子–反核子对虚激发中间过程对核子相互作用中标量σ介子交换过程介质修正效应所导致的三体核力,而来自于其他的基本微观过程的三体核力对核物质状态方程的贡献并不能完全相互抵消,它们的总贡献甚至在饱和密度附近也是不能忽略的     

卤代烃的Peng-Robinson状态方程的密度修正

利用密度平移的方法对Peng-Robinson状态方程计算的液相密度进行了修正,给出了其描述平移量的关联式。对22种卤代烃纯物质的计算结果表明,修正后的PR方程能够很好地计算液相密度,并且能很好地再现纯物质的临界压缩因子,计算精度可以满足工程应用的需要。     

范德瓦耳斯方程压强修正项的定量推导与改进

范德瓦耳斯方程压强修正项的定量推导与改进唐郁生（玉林地区教育学院广西玉林５３７０００）１引言学过热学的人都知道，１ｍｏｌ气体的范德瓦耳斯方程为（ｒ＋ａｖ２）（ｖ－ｂ）＝ＲＴ（１）它考虑到分子具有体积，分子间又具有引力，对理想气体状态方程的压强和体积...     

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…     

一种简化维里型状态方程预测高温甲烷PVT关系

为满足描述爆轰环境下高温气体高温、中高压状态的需求,本文提出了一种基于Lennard-Jones(LJ)势能函数的简化维里型状态方程Han-Long(HL).应用HL状态方程计算了甲烷1000 K以上112组理论和实验数据,计算所得体积平均绝对偏差约为1%,最大误差为3.28%,远低于DMW状态方程和BS状态方程的计算偏差.采用HL状态方程计算了甲烷冲击试验的热力学数据,计算所得体积偏差均小于3%.结果表明,HL状态方程能够很好的描述高温甲烷的热力学状态.     

分子间的吸引相互作用对实际气体等温线的影响

对范德瓦耳斯方程吸引项修正后, 分析了两种经验状态方程的等温线, 并与范德瓦耳斯方程作了比较     

电子束对LY12硬铝的损伤效应

对LY12硬铝受到电子束辐照时产生的热激波及材料的损伤破坏效应进行了理论计算,将计算值同实验结果进行比较,二者基本上是一致的。在研究中等能量沉积产生材料的破坏效应时,应适当考虑材料的熔化过程,所用的状态方程是GRAY三相状态方程,而在研究材料的损伤破坏时,我们修正了计及损伤效应的Bodner-Partom本构模型。     

高温等离子体的状态方程及其热力学性质

高温下等离子体的状态方程及其热力学性质在天体物理、可控核聚变以及武器设计与破坏效应等领域有着广泛应用.本文主要回顾了高温等离子体在不同状态区域的状态方程的理论模型和处理方法.对于理想等离子体,离子之间的相互作用可以忽略,其状态方程较简单,已趋于完善.在超高温下,原子完全电离,离子和电子都可以采用理想气体状态方程描述;当温度不太高时,离子部分电离,可以采用Saha方程及其修正模型描述;原子在高度压缩状态下,其状态方程可以采用Thomas-Fermi模型及其改进模型得到.对于非理想等离子体,离子之间存在强耦合,还没有单一的理论模型能够在任意密度和温度范围内对离子之间的相互作用进行统一描述.量子分子动力学方法原则上可以在较大温度密度范围内给出可靠结果,但由于计算量太大以及高温下的计算存在收敛问题,也较难应用到温度较高的稠密等离子体区域.半经验的经典分子动力学方法虽然简单、计算量小,但只能在一定的区域范围内给出较精确的状态方程结果.在不同温度密度区域内采用不同的计算模型,再在空白区域进行插值从而得到全局状态方程在目前不失为一种简单有效的方法.     

Increase in Axial Compressibility in a Spinning Van der Waals Gas

We investigated the adiabatic compression along the axial direction of a spinning Van der Waals gas by applying theoretical analysis and molecular dynamics (MD) simulations. Based on the analytical results, the rotation-induced compressibility increase effect is significant in a Van der Waals gas, while the attraction term in the Van der Waals equation of states (EOS) contributes significantly to the compressibility increase in a spinning system. We conducted MD simulations to the axial compression of a spinning gas, whose state is far from the ideal gas state, and further demonstrated that the rotation-induced compressibility increase effect in a dense state is robust, implying that such a phenomenon can be detected in experiments under high-energy-density conditions.     

Ab-initio valence bond calculations on the He-He potential curve using small bases

In studying methods for the ab-initio calculation of Van der Waals interactions which can be extended to larger molecules, we have tested the Valence Bond scheme on the He₂ system. This method looks promising, as it appears to yield in one consistent formalism both the attractive dipole—dipole terms and the repulsive exchange terms with reasonable accuracy, using only a simple orbital basis and a very small number of VB structures.     

Self-consistent calculation of the forces between two metallic half spaces

A simple model of the forces between two pieces of the same metals is solved self-consistently within a local density-functional approximation for the total energy. The results are compared with a recent calculation of non-local Van der Waals forces and the implications for the surface energy of metals are discussed.     

Numerical investigation on acoustic cavitation characteristics of an air-vapor bubble: Effect of equation of state for interior gases

The cavitation dynamics of an air-vapor mixture bubble with ultrasonic excitation can be greatly affected by the equation of state (EOS) for the interior gases. To simulate the cavitation dynamics, the Gilmore-Akulichev equation was coupled with the Peng–Robinson (PR) EOS or the Van der Waals (vdW) EOS. In this study, the thermodynamic properties of air and water vapor predicted by the PR and vdW EOS were first compared, and the results showed that the PR EOS gives a more accurate estimation of the gases within the bubble due to the less deviation from the experimental values. Moreover, the acoustic cavitation characteristics predicted by the Gilmore-PR model were compared to the Gilmore-vdW model, including the bubble collapse strength, the temperature, pressure and number of water molecules within the bubble. The results indicated that a stronger bubble collapse was predicted by the Gilmore-PR model rather than the Gilmore-vdW model, with higher temperature and pressure, as well as more water molecules within the collapsing bubble. More importantly, it was found that the differences between both models increase at higher ultrasound amplitudes or lower ultrasound frequencies while decreasing as the initial bubble radius and the liquid parameters (e.g., surface tension, viscosity and temperature of the surrounding liquid) increase. This study might offer important insights into the effects of the EOS for interior gases on the cavitation bubble dynamics and the resultant acoustic cavitation-associated effects, contributing to further optimization of its applications in sonochemistry and biomedicine.     

范德瓦耳斯分子K39Xe129中的自旋-转动对自旋交换耦合常数之比的确定

光泵的方法被用来确定K³⁹Xe¹²⁹范德瓦耳斯分子中的自旋-转动耦合常数对自旋交换耦合常数的比值X。详细地讨论了这些测量理论。得到比值X=γN/α=4.8(1)。 关键词：     

Van der Waals interactions and Photoelectric Effect in Noncommutative Quantum Mechanics

We calculate the long-range Van der Waals force and the photoelectric cross section in a noncommutative setup. It is argued that non-commutativity effects could not be discerned for the Van der Waals interactions. The result for the photoelectric effect shows deviation from the usual commutative one, which in principle can be used to put bounds on the space-space non-commutativity parameter.     

Weak interactions between tetraphenylporphyrin dimers: A Wannier orbitals study

We investigate the weak interactions taking place in the tetraphenylporphyrin dimers by using Wannier orbitals and DFT. The Van der Waals interaction energies for various geometric configurations of the dimers are then compared to the differences between the total DFT energies of dimers and those of sums over the energies of monomers. The comparison allows us to estimate the weight of the Van der Waals contribution to the total interaction energy since the DFT values include all contributions such as weak chemical interaction or Pauli repulsion to the binding energy. We show that the interaction energy computed with vdW-DF-cx exchange-correlation functional is almost identical with the one computed using Wannier orbitals. By analyzing the properties of Wannier orbitals in monomer and dimer structures, we check the fact the Van der Waals energy can be accurately calculated by using only the orbitals corresponding to the single molecule, which is useful from a practical perspective.