非对易相空间中谐振子体系热力学性质的探讨

2000年以来, 有关非对易空间的各种物理问题一直是研究的热点, 并在量子力学、场论、凝聚态物理、天体物理等各领域中已被广泛地探讨. 采用统计物理方法讨论非对易效应对谐振子体系热力学性质的影响. 先以对易相空间中确定二维和三维谐振子的配分函数求出谐振子体系的热力学函数; 非对易相空间中的坐标和动量通过坐标-坐标和动量-动量之间的线性变换而以对易相空间中的坐标和动量来表示; 最终以非对易相空间中求出配分函数来讨论非对易效应对谐振子体系热力学性质的影响. 结果显示, 在非对易相空间中谐振子体系的配分函数和熵表达式均包含因非对易引起的修正项. 从分析结果得出如下结论: 非对易效应对谐振子的配分函数和熵函数等微观状态函数有一定的影响, 但对谐振子体系的内能、热容量等宏观热力学函数没有影响. 研究结果只是对应于满足玻尔兹曼统计的经典体系, 对于满足费米-狄拉克和玻色-爱因斯坦统计的量子体系需进一步推广研究.     

20～6000 K温度范围内二氧化碳配分函数的计算

在20～6000 K温度范围内,通过乘积近似计算了二氧化碳及其同位素的总的配分函数.其中振动配分函数用谐振子近似,转动配分函数考虑了离心扭曲修正.20～6000 K温度范围被划分为五个小区间.在每一个小区间,计算的总的配分函数被拟合到一个温度T的四阶或五阶多项式,从而获得五个或六个拟合系数.通过这些拟合系数可以快速准确的获得分子在所研究温度范围内任意温度下的总配分函数.     

自由基SiH_2分子配分函数的计算

利用Gaussian03程序包,在B3P86/cc-PV5Z水平上对自由基SiH_2分子基态X~1A_1几何结构进行优化计算,得到其平衡几何结构、谐振频率和转动常数等性质参数;采用乘积近似法计算了自由基SiH_2分子基态X~1A_1从低温20 K到高温6000 K温度范围内的总配分函数.其中,转动配分函数采用WATSON的刚性转子模型,振动配分函数采用谐振子近似.然后我们把20～6000 K的温度范围划分为五个区间段,计算的总配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确的获得该分子在所研究温度范围内任意温度的总的配分函数.     

二氧化硅分子配分函数的研究

在低温20K到高温6000K温度范围内,计算了¹⁶O²⁸Si¹⁶O分子稳定结构的的总配分函数.其中,转动配分函数考虑了离心扭曲修正,振动配分函数采用谐振子近似.把20—6000K的温度范围划分为五区间段,计算的总配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确地获得分子在所研究温度范围内任意温度的总的配分函数. 关键词： 总配分函数 二氧化硅分子 转动配分函数 振动配分函数     

基于路径积分的声传播微观特性的研究

运用量子力学的Feynman路径积分理论,尝试研究空气中声传播的计算方法及其微观特性。选取一小团空气(小体元)为研究对象,将声传播过程中一列振动的空气小体元近似为一组谐振子集合,用路径积分方法给出系统的能量方程及波函数,研究并分析声传播的某些机制和它的微观特性。在量子分子状态下,用密度矩阵将系统概率波幅(跃迁幅)与配分函数相关联,给出了谐振子处于能量E_n的概率p(E_n)和能量的平均值(?)。     

氧化亚氮3000—0200和1001—0110跃迁带在高温下的线强度

采用乘积近似法计算了氧化亚氮分子的总配分函数，其中转动配分函数考虑了离心扭曲修正，振动配分函数采用谐振子近似. 利用计算所得的配分函数和实验振动跃迁矩平方及Herman-Wallis因子系数，计算了氧化亚氮3000—0200和1001—0110跃迁带在常温和高温下的线强度. 结果显示，当温度高达3000K时，计算所得线强度与实验值及HITRAN数据库提供的结果仍符合较好. 这表明高温下的分子配分函数和线强度的计算是可靠的. 还进一步计算了氧化亚氮3000—0200和1001—0110跃迁带在更高温度(40 关键词： 氧化亚氮 配分函数 线强度 高温     

基于Morse势能函数谐振子模型的声传播研究

对于复杂的体系,组成体系的各粒子间的相互作用决定其能量状态。对于不同势场,描述粒子运动规律的Schrodinger方程是不同的微分方程。本文在原来的Hamilton谐振子数学模型基础上,通过引入Morse势能函数代替原来的简谐振子势模型,研究了一维气体分子链中声传播的问题。从能量的概念出发,将声传播问题转换成求解谐振子的波函数以及能量本征值的问题,建立配分函数与热力学量之间的关系,以Morse势能函数的振子模型构造的声传播模型求取声压及声能量。通过比较,经典方法与量子谐振子模型计算的一维声压吻合。     

辛和非辛算法求解薛定谔方程误差分析

在哈密尔顿体系下,提出气体声波传播的一种新的谐振子模型,并引入群论确定气体声波传播过程中的分子振动模式、能级简并.新模型将气动声学声传播问题与分子振动关联起来。由于发展高效的薛定谔方程的数值计算方法,有利于联系分子的性质来解释声的传播.本文从此出发,用二阶有限差分格式和生成函数法构造的二阶辛格式分别计算一维定态谐振子势场和含时谐振子势场的薛定谔方程,分析了数值解的误差以及传播能量误差.结果表明辛算法具有明显的优势.     

渐进非对称陀螺分子16O3及同位素16O18O16O的配分函数研究

采用乘积近似法计算了臭氧分子16O3及其同位素16O18O16O在20-6000 K温度范围内的总配分函数。其中转动配分函数用Watson的刚性转子模型,振动配分函数用谐振子模型．总的温度范围被划分为五个温度段。计算的配分函数在这五个温度段分别被拟合到一个温度T的五阶多项式,从而在每个温度段均得到六个拟合系数。由这些拟合系数就可以快速、准确的获得分子在所研究温度范围内任意温度的总配分函数。研究结果为目标特性识别、气动物理的高超声速技术等领域的研究提供了重要的参考信息。     

多维耦合受迫量子谐振子的普遍解

运用广义线性量子变换的普遍理论求解多维耦合受迫量子谐振子，给出了系统演化算符的矩阵元、波函数、力学量期望值和配分函数的严格表达式. 关键词： 多维耦合受迫量子谐振子 演化算符矩阵元 配分函数     

A computational error-assessment of central finite-volume discretizations in large-eddy simulation using a Smagorinsky model

We present a framework for the computational assessment and comparison of large-eddy simulation methods. We apply this to large-eddy simulation of homogeneous isotropic decaying turbulence using a Smagorinsky subgrid model and investigate the combined effect of discretization and model errors at coarse subgrid resolutions. We compare four different central finite-volume methods. These discretization methods arise from the four possible combinations that can be made with a second-order and a fourth-order central scheme for either the convective and the viscous fluxes. By systematically varying the simulation resolution and the Smagorinsky coefficient, we determine parameter regions for which a desired number of flow properties is simultaneously predicted with approximately minimal error. We include both physics-based and mathematics-based error definitions, leading to different error-measures designed to emphasize either errors in large- or in small-scale flow properties. It is shown that the evaluation of simulations based on a single physics-based error may lead to inaccurate perceptions on quality. We demonstrate however that evaluations based on a range of errors yields robust conclusions on accuracy, both for physics-based and mathematics-based errors. Parameter regions where all considered errors are simultaneously near-optimal are referred to as ‘multi-objective optimal’ parameter regions. The effects of discretization errors are particularly important at marginal spatial resolution. Such resolutions reflect local simulation conditions that may also be found in parts of more complex flow simulations. Under these circumstances, the asymptotic error-behavior as expressed by the order of the spatial discretization is no longer characteristic for the total dynamic consequences of discretization errors. We find that the level of overall simulation errors for a second-order central discretization of both the convective and viscous fluxes (the ‘2–2’ method), and the fully fourth-order (‘4–4’) method, is equivalent in their respective ‘multi-objective optimal’ regions. Mixed order methods, i.e. the ‘2–4’ and ‘4–2’ combinations, yield errors which are considerably higher.     

A novel approach to designing cylindrical-surface shimcoils for a superconducting magnet of magnetic resonance imaging

For a superconducting magnet of magnetic resonance imaging (MRI), the novel approach presented in this paper allows the design of cylindrical gradient and shim coils of finite length. The method is based on identification of the weighting of harmonic components in the current distribution that will generate a magnetic field whose z-component follows a chosen spherical harmonic function. Mathematical expressions which relate the harmonic terms in the cylindrical current distribution to spherical harmonic terms in the field expansion are established. Thus a simple matrix inversion approach can be used to design a shim coil of any order pure harmonic. The expressions providing a spherical harmonic decomposition of the field components produced by a particular cylindrical current distribution are novel. A stream function was applied to obtain the discrete wire distribution on the cylindrical-surface. This method does not require the setting of the target-field points. The discussion referring to matrix equations in terms of condition numbers proves that this novel approach has no ill-conditioned problems. The results also indicate that it can be used to design cylindrical-surface shim coils of finite length that will generate a field variation which follows a particular spherical harmonic over a reasonably large-sized volume.     

On the role of Riemann solvers in Discontinuous Galerkin methods for magnetohydrodynamics

It has been claimed that the particular numerical flux used in Runge–Kutta Discontinuous Galerkin (RKDG) methods does not have a significant effect on the results of high-order simulations. We investigate this claim for the case of compressible ideal magnetohydrodynamics (MHD). We also address the role of limiting in RKDG methods.For smooth nonlinear solutions, we find that the use of a more accurate Riemann solver in third-order simulations results in lower errors and more rapid convergence. However, in the corresponding fourth-order simulations we find that varying the Riemann solver has a negligible effect on the solutions.In the vicinity of discontinuities, we find that high-order RKDG methods behave in a similar manner to the second-order method due to the use of a piecewise linear limiter. Thus, for solutions dominated by discontinuities, the choice of Riemann solver in a high-order method has similar significance to that in a second-order method. Our analysis of second-order methods indicates that the choice of Riemann solver is highly significant, with the more accurate Riemann solvers having the lowest computational effort required to obtain a given accuracy. This allows the error in fourth-order simulations of a discontinuous solution to be mitigated through the use of a more accurate Riemann solver.We demonstrate the minmod limiter is unsuitable for use in a high-order RKDG method. It tends to restrict the polynomial order of the trial space, and hence the order of accuracy of the method, even when this is not needed to maintain the TVD property of the scheme.     

Adjoint and defect error bounding and correction for functional estimates

We present two error estimation approaches for bounding or correcting the error in functional estimates such as lift or drag. Adjoint methods quantify the error in a particular output functional that results from residual errors in approximating the solution to the partial differential equation. Defect methods can be used to bound or reduce the error in the entire solution, with corresponding improvements to functional estimates. Both approaches rely on smooth solution reconstructions and may be used separately or in combination to obtain highly accurate solutions with asymptotically sharp error bounds. The adjoint theory is presented for both smooth and shocked problems; numerical experiments confirm fourth-order error estimates for a pressure integral of shocked quasi-1D Euler flow. By employing defect and adjoint methods together and accounting for errors in approximating the geometry, it is possible to obtain functional estimates that exceed the order of accuracy of the discretization process and the reconstruction approach. Superconvergent drag estimates are obtained for subsonic Euler flow over a lifting airfoil.     

Hamiltonian and Brownian systems with long-range interactions: IV. General kinetic equations from the quasilinear theory

We develop the kinetic theory of Hamiltonian systems with weak long-range interactions. Starting from the Klimontovich equation and using a quasilinear theory, we obtain a general kinetic equation that can be applied to spatially inhomogeneous systems and that takes into account memory effects. This equation is valid at order 1/N in a proper thermodynamic limit and it coincides with the kinetic equation obtained from the BBGKY hierarchy. For N→+∞, it reduces to the Vlasov equation governing collisionless systems. We describe the process of phase mixing and violent relaxation leading to the formation of a quasistationary state (QSS) on the coarse-grained scale. We interpret the physical nature of the QSS in relation to Lynden-Bell’s statistical theory and discuss the problem of incomplete relaxation. In the second part of the paper, we consider the relaxation of a test particle in a thermal bath. We derive a Fokker-Planck equation by directly calculating the diffusion tensor and the friction force from the Klimontovich equation. We give general expressions of these quantities that are valid for possibly spatially inhomogeneous systems with long correlation time. We show that the diffusion and friction terms have a very similar structure given by a sort of generalized Kubo formula. We also obtain non-Markovian kinetic equations that can be relevant when the auto-correlation function of the force decreases slowly with time. An interesting factor in our approach is the development of a formalism that remains in physical space (instead of Fourier space) and that can deal with spatially inhomogeneous systems.     

Thermal Global Expansion Coefficient Measurement for a Harmonic Trapped Gas Across Bose-Einstein Condensation

We report the measurement of the global thermal expansion coefficient of a confined Bose gas of ⁸⁷Rb in a harmonic potential around the Bose-Einstein condensation transition temperature. We use the concept of global thermodynamic variable, previously introduced and appropriated for a non-homogeneous system. We observe the behavior of the thermal expansion coefficient above and below the critical temperature showing the lambda-like shape present in superfluid helium. The study demonstrates the potentiality of global thermodynamic variables for the investigation of properties across the critical temperature, and a new way to study the thermodynamic properties of the quantum systems.     

Compressible Ising double chains

We obtain exact expressions for the free energy and the magnetic susceptibility in zero field of a compressible double Ising chain with first and second neighbour interactions. The chain is supposed to be made of rigid rods which move like dumbbells in an elastic harmonic potential. The exchange interactions along the direction of the chain are linear functions of the spacing between rods. The effective spin hamiltonian of the double chain involves short-range two and four-spin interactions. Due to the existence of compensation points, we obtain regions of peculiar thermodynamic properties in the pressure-temperature phase diagram.     

Heat Transport in Harmonic Lattices

We work out the non-equilibrium steady state properties of a harmonic lattice which is connected to heat reservoirs at different temperatures. The heat reservoirs are themselves modeled as harmonic systems. Our approach is to write quantum Langevin equations for the system and solve these to obtain steady state properties such as currents and other second moments involving the position and momentum operators. The resulting expressions will be seen to be similar in form to results obtained for electronic transport using the non-equilibrium Green’s function formalism. As an application of the formalism we discuss heat conduction in a harmonic chain connected to self-consistent reservoirs. We obtain a temperature dependent thermal conductivity which, in the high-temperature classical limit, reproduces the exact result on this model obtained recently by Bonetto, Lebowitz and Lukkarinen.