相对论热力学的哈密顿函数

Planck-Einstein的相对论热力学理论一直存在着争议,特别是它是否遵守动量－能量守恒定律,本文从热力学的Lagrange函数,导出了对应的Hamilton函数,Hamilton函数的意义极为明确,它包含了环境对体系作用的耦合能量,在一般情况下,不是体系的能量,而是Hamilton量,和动量组成了四维矢量,这不仅证明了P－E理论是符合守恒定律的,而且扩展了这一理论。     

PuN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子 6 - 311G 全电子基函数下 ,用密度泛函B3LYP方法计算得到PuN分子基态X6Σ+ 的结构与势能函数、力常数与光谱数据 .同时计算得到PuN(g)分子在 2 98K时的标准生成热力学函数ΔfH0 、ΔS0 和ΔfG0 ,分别为 - 4 87.2 39kJ/mol、95 .345J/molK和 - 5 15 .6 6 6 1kJ/mol.     

Gibbs方程是否适用于开放系统

针对贾世忠、M．L．McGlashan的文章提出的Gibbs方程只对封闭系统成立的观点,论证了热力学基本方程对开放系统也成立．     

PuO分子X5Σ-态的势能函数及热力学函数的量子力学计算

在Pu的相对论有效原子实势近似和O原子6-311G^*全电子基函数下,用quadratic configuration interaction of singlely and doublely substitution(QCISD)方法计算了PuO分子基态X⁵Σ^-的Murrell-Sorbie解析势能函数和热力学函数,得到R_e,D_e,B_e,α_e,ω_关键词：     

PuH分子的X~8Σ~ 态的势能函数及热力学函数的从头计算

在考虑相对论有效原子实势(RECP)近似下,用QCISD方法计算了PuH分子基态X8Σ 的MurrellSorbie解析势能函数和热力学函数。Re,De,Be,αe,ωe,ωeχe的理论计算值,分别为2.28,1.2227eV,3.2334,0.07742,1146.2632,24.7514(cm-1)。还给出了PuH(g)在298.15-911K之间的生成热力学函数ΔH0,ΔS0,ΔG0和Cp的计算值     

PuH分子的X~8Σ~+ 态的势能函数及热力学函数的从头计算

在考虑相对论有效原子实势(RECP)近似下,用QCISD方法计算了PuH分子基态X8Σ+的MurrellSorbie解析势能函数和热力学函数。Re,De,Be,αe,ωe,ωeχe的理论计算值,分别为2.28,1.2227eV,3.2334,0.07742,1146.2632,24.7514(cm-1)。还给出了PuH(g)在298.15-911K之间的生成热力学函数ΔH0,ΔS0,ΔG0和Cp的计算值     

热力学基本方程适用性的讨论

热力学基本方程ｄＵ＝ＴｄＳ－ｐｄＶ是否适用于不可逆过程，存在着两种不同的说法．本文认为两种说法并不矛盾，分别在各自的条件下成立，并在一定的条件下是兼容的．     

热力学的拉格朗日函数

Ｐｌａｎｃｋ和Ｐａｕｌｉ提出了相对论热力学Ｌａｇｅａｎｇｅ函数的一促形式,本文表明：在不同的约束条件下,Ｌａｇｒａｎｇｅ函数的形式是不同的,它可以分别是内能、焓、Ｈｅｌｍｈｏｌｔｚ自由能、Ｇｉｂｂｓ函数、巨势等和负值;文中对该函数的相对论变换性质也进行了讨论。     

再谈恢复系数的物理意义

1998年第4期<物理通报>发表了徐志和的文章"恢复系数的意义及范围"[1],这篇文章是从动量的角度讨论恢复系数的物理意义,<大学物理>上也发表过有关恢复系数的文章[2～3],他们也只是从速度或者动量的角度去讨论恢复系数,并没有从能量方面去探讨.本文完全从能量的角度去讨论这个问题,而且结论简单富有意义,使得恢复系数的物理含义更加丰富多彩.     

PnN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子6—311G*全电子基函数下，用密度泛函B3LYP方法计算得到PuN分子基态X^6∑^+的结构与势能函数、力常数与光谱数据．同时计算得到PuN(g)分子在298K时的标准生成热力学函数ΔfH^0、ΔS^0和ΔfG^0，分别为—487．239kJ／mol、95．345J／mo1 K和—515、6661 kJ／mol．     

(火积)的宏观物理意义及其应用

提高传热过程的性能是解决能源问题的重要途径之一. 本文通过与力学中相关概念进行对比,分析了传热过程性能优化的新物理量——(火积)的宏观物理意义. 通过(火积)与物体对外传热能力、(火积)定义的传热过程效率以及(火积)与热量传递驱动力的关系三方面分析,发现(火积)具有的宏观物理意义是物体包含的热量在温度场中所具有的势能. 并且,通过对流换热的(火积)理论优化介绍了(火积)理论在工程实际中的应用. 关键词： (火积) 宏观物理意义 势能 对流换热     

基于Langevin问题探讨广义M-J集的物理意义

基于对一典型Langevin问题——在双势井和变化的磁场中并受一恒冲量不断作用的运动带电粒子的动力学分析,利用频闪采样法,给出了描述粒子速度变化规律的复差分方程.选取适当的磁场强度和时间间隔（采样周期）,将这一差分方程简化为用来构造广义M-J（Mandelbrot-Julia）集的复映射,并基于粒子的动力学特征探讨了广义M-J集的物理意义.结果发现：1)广义M-J集的分形结构特征可形象地反映出粒子速度的变化规律;2)选取的时间间隔有、无意义,决定了广义M-J集的分形结构是否具有连续性;3)广义M-J集的演 关键词： Langevin问题 双势井 磁场 广义M-J集 物理意义     

Relative Entropy and Identification of Gibbs Measures in Dynamical Systems

In this work we explore the idea of using the relative entropy of ergodic measures for the identification of Gibbs measures in dynamical systems. The question we face is how to estimate the thermodynamic potential (together with a grammar) from a sample produced by the corresponding Gibbs state.     

Gibbs and Markov random systems with constraints

This paper concerns random systems made up out of a finite collection of elements. We are interested in how a fixed structure of interactions reflects on the assignment of probabilities to overall states. In particular, we consider two simple models of random systems: one generalizing the notion of Gibbs ensemble abstracted from statistical physics; the other, Markov fields derived from the idea of a Markov chain. We give background for these two types, review proofs that they are in fact identical for systems with nonzero probabilities, and explore the new behavior that arises with constraints. Finally, we discuss unsolved problems and make suggestions for further work.     

Gibbs free energy approach to calculate the thermodynamic properties of copper nanocrystals

Based on the thermodynamic and thermophysical properties of bulk materials, Gibbs free energy for nanocrystals is obtained and used to study the size-dependent melting point depression phenomenon. On the basis of size effects on the melting temperature of nanocrystals, thermodynamic properties of Cu nanocrystals, such as the specific heat capacity, the Debye temperature and the diffusion activation energy are investigated. Conversely, reliable predictions of these thermodynamic properties further verify the proposed approach.     

Dimension spectrum of axiom a diffeomorphisms. II. Gibbs measures

We compute the dimension spectrumf() of the singularity sets of a Gibbs measure defined on a two-dimensional compact manifold and invariant with respect to aC ² Axiom A diffeomorphism. This case is the generalization of the case where the measure studied is the Bowen-Margulis measure—the one that realizes the topological entropy. We obtain similar results; for example, the functionf is the Legendre-Fenchel transform of a free energy function which is real analytic (linear in the degenerate case). The functionf is also real analytic on its definition domain (defined in one point in the degenerate case) and is related to the Hausdorff dimensions of Gibbs measures singular with respect to each other and whose supports are the singularity sets, and we finally decompose these sets.     

On the validity of stochastic rate equations in finite systems with finite-strength interactions

Starting with the Hamiltonian for a linear harmonic chain of 2N particles of massm and one of massM, we have carried out numerical calculations for the momentum autocorrelation function of the mass defect particle for chains with finite numberN of mass points and for nonzero values of the mass ratio=m/M. These results have been compared with the well-known exponential relaxation of the momentum autocorrelation function which is found to be the rigorous result when passing to the thermodynamic and weak-coupling limit. In these limits, the dynamics of the mass defect particle is exactly described by a Fokker-Planck equation, i.e., a stochastic equation of motion. We have shown that, to an excellent approximation, an exponential relaxation of the momentum autocorrelation function is obtained for mass ratios as high as=0.1 and for chains with only 50 particles. Thus, for the harmonic chain considered here, the stochastic equations of motion can be applied to a very good approximation far outside the usually imposed thermodynamic and weak-coupling limits.Supported in part by the Advanced Research Projects Agency of the Department of Defense as monitored by the U.S. Office of Naval Research under Contract N00014-69-A-0200-6018 and by the National Science Foundation under Grant GP28257X.     

探索性物理实验的双重教育功能

利用现代教育理论，结合物理实验的教学实际，探讨和研究了探索性物理实验的双重教育功能．通过具体的探索性物理实验案例，验证了探索性物理实验具有激发学生的兴趣、发展学生的探索精神和唤起教师创造性的双重教育功能．     

AuZn和AuAl分子基态与低激发态的势能函数与热力学性质

用密度泛函理论B3LYP方法计算研究AuZn和AuAl分子基态与低激发态的结构与势能函数,导出分子的光谱数据.结果表明,AuZn和AuAl分子基态分别为X²Σ和X¹Σ,基态与低激发态的势能函数均可用Murrell-Sorbie函数来表达.AuZn分子低激发态a⁴Σ的绝热激发能为43529kJ/mol,AuAl分子低激发态a³Σ的绝热激发能为19991kJ/mol.计算固体AuZn和AuAl的内能和熵时,近似以气体分子的电子能和振动能代替固体分子的内能,用电子熵和振动熵代替固体分子的熵.在此近似下,计算得到AuZn和AuAl基态与低激发态固态分子生成反应热力学性质与温度的关系. 关键词： AuZn和AuAl B3LYP 热力学性质 势能函数     

镍基超导母体材料EuNi_2Si_2的结构和热力学性质研究

应用Chen-Mbius晶格反演获得的原子间相互作用势,对镍基超导母体材料EuNi2Si2不同空间群的结构进行结构弛豫、切变拉伸、随机扰动和X射线衍射谱的分析.研究表明,空间群号为139结构的EuNi2Si2母体材料能量最低,结构最稳定.另外,还计算了空间群号为139稳定晶格结构的声子态密度和热力学性质.计算结果表明:对于声子态密度,原子质量较大的稀土元素Eu在低频范围内贡献最大,随着频率的升高,原子质量较小的元素Si的贡献越来越突出;对于比热容和振动熵,在低温区元素Eu和Ni的贡献较大,随着温度的升高,元素Si的贡献越来越突出.