平衡和非平衡系统中的涨落和有序──第十七次索尔威国际物理会议简讯

1978年11月20至23日在布鲁塞尔举行了第十七次索尔威国际物理会议.会议主题是“平衡和非平衡系统中的涨落和有序”.这个题目与布鲁塞尔自由大学普利高津教授1977年获得诺贝尔化学奖金的研究方向密切相关.来自十七个国家的七十多位科学工作者出席了会议,其中有少数化学家和数学家.会议就平衡态相变和重正化群,非平衡统计和动态临界现象,物理系统在不稳定点附近的行为和分岔点理论,涨落和非平衡相变等方面,听取了九个邀请报告.下面简要介绍报告和讨论的主要内容。 自从1971年把重正化群方法引入相变和临界现象理论以来,在计算临界指数和推导它…     

重力和支持力作用下物体的平衡

一本书立在桌上，轻轻地一推啪地一声便倒在桌子上，而不倒翁却怎么也扳不倒，这就是说，虽然两种情况物体都是在重力和支持力作用下平衡，但它们平衡的稳定性是有区别的，事实上，在重力和支持力作用下物体的平衡有三种：不稳定平衡、稳定平衡和随遇平衡。     

ε衰变的能量和强度平衡计算

文中给出了ε衰变的能量和强度平衡的计算公式,并以⁵²Mn的ε衰变为例说明其实际应用.     

非平衡直流电桥的原理和应用探究

非平衡直流电桥是直流电桥的一种,作为一种精密的电阻测量仪器,它在生活中具有重要的应用价值。本次实验根据非平衡直流电桥的基本原理,测量电桥输出的电压和电流,通过数据分析处理得出电阻在不同温度下的变化规律。结果表明:在处理铜电阻数据时应该满足条件△R〈〈R(R为待测导体电阻阻值,△R为电阻变化量)下的公式处理数据,在处理热敏电阻数据时用不满足条件△R〈〈R下的公式处理数据,能减小误差,得到更为精确的结果。同时也证明了卧式电桥、等臂电桥的输出电压都比立式电桥高,即灵敏度也高,但是立式电桥的测量范围大。     

环形反场箍缩平衡和稳定

在环形坐标系中,求出了反场箍缩平衡方程的解析解,并验证了Suydam条件和充分稳定性判据。这些数值结果与HBTXI和TPE-IR(M)的实验结果一致。     

双球近似和速度空间的非平衡相变

本文在双球近似下,用边界层近似解法求解了磁化等离子体中的反应——扩散方程。结果表明,由扩散项的非线性正反馈同样能导致非平衡相变,而且环流器中的磁面可以不是等电位面。     

活力物质的非平衡结构和动力学

活力物质是一类典型的非平衡态体系,已成为软凝聚态物理新近发展的一个重要研究方向.活力物质由微驱动粒子组成,驱动力独立地施加在体系中的每个粒子上.文章概述了作者平时研究中所关注的一些活力物质系统中出现的十分有意义的现象,着重介绍了活力物质系统的构成,以及活力物质的气液态、铁磁态、向列相态和凝胶状态中涌现出的非平衡结构及其特殊的动力学行为.     

β-衰变的能量和强度平衡计算

论述了β^-衰变的能量和强度平衡的计算公式，并以^95Nb的β^-衰变为例说明其实际应用。 The calculation formulas of energy balance and intensity balance from β^- decays are presented here. The example of ^95Nb β^- decay is shown to illustrate its practical application.     

分别平衡电阻和电抗分量的交流电桥

本文讨论交流电桥分别平衡原理.采用分相电路和双相敏检波电路,引入交流电桥等效电流概念,得出了分别平衡方程.由桥臂中可调电阻上引出相敏检波参考电压,在平衡过程中能自动跟踪相位变化,使电桥电阻分量和电抗分量可以分别平衡.一、引言交流电桥的平衡,可借助于指零器,用反复调节可变参数的方法来达到.这一过程往往是很长的,也是很费力的,要求操作者有一定的技巧和经验.当电桥收敛性很不好时,可能     

High-order shock-fitting methods for direct numerical simulation of hypersonic flow with chemical and thermal nonequilibrium

In recent years, much progress has been made in the direct numerical simulation of laminar-turbulent transition of hypersonic boundary layer flow. However, most of the efforts at the direct numerical simulation of transition previously have been focused on the idealized perfect gas flow or “cold” hypersonic flows. For practical problems in hypersonic flows, high-temperature effects of thermal and chemical nonequilibrium are important and cannot be modeled by a perfect gas model. Therefore, it is necessary to include the real gas models in the numerical simulation of hypersonic boundary layer transition in order to accurately predict flow field parameters. Currently most numerical methods for hypersonic flow with thermo-chemical nonequilibrium are based on shock-capturing approach at relatively low order of accuracy. Shock capturing schemes reduce to first-order accuracy near the shock and have been shown to produce spurious oscillations behind curved strong shocks. There is a need to develop new methods capable of simulating nonequilibrium hypersonic flow fields with uniformly high-order accuracy and avoid spurious oscillations near the shock. This paper presents a fifth-order shock-fitting method for numerical simulation of thermal and chemical nonequilibrium in hypersonic flows. The method is developed based on the state-of-the-art real gas models for thermo-chemical nonequilibrium and transport phenomena. Shock-fitting approach is used because it has the advantage of capturing the entire flow field with high-order accuracy and without any oscillations near the shock. The new method has been tested and validated for a number of test cases over a wide span of free stream conditions. The developed method is applied for the study of receptivity of free stream acoustic waves over a blunt cone for hypervelocity flow. Some preliminary results of the computations of the high order shock fitting method for the above mentioned study have also been presented.     

Monte Carlo Methods for Rough Free Energy Landscapes: Population Annealing and Parallel Tempering

Parallel tempering and population annealing are both effective methods for simulating equilibrium systems with rough free energy landscapes. Parallel tempering, also known as replica exchange Monte Carlo, is a Markov chain Monte Carlo method while population annealing is a sequential Monte Carlo method. Both methods overcome the exponential slowing associated with high free energy barriers. The convergence properties and efficiencies of the two methods are compared. For large systems, population annealing is closer to equilibrium than parallel tempering for short simulations. However, with respect to the amount of computation, parallel tempering converges exponentially while population annealing converges only inversely. As a result, for sufficiently long simulations parallel tempering approaches equilibrium more quickly than population annealing.     

Optimized convergence for multiple histogram analysis

We propose a new algorithm for solving the weighted histogram analysis method (WHAM) equations to estimate free energies out of a set of Monte Carlo (MC) or molecular dynamics (MD) simulations. The algorithm, based on free-energy differences, provides a more natural way of approaching the problem and improves convergence compared to the widely used direct iteration method. We also study how parameters (temperature, pressure, etc.) of the independent simulations should be chosen to optimize the accuracy of the set of free energies.     

分子动力学模拟纳米晶体银的结构和性能

通过分子动力学方法,采用以局域密度（ＬＤＡ）氨似和二阶动量矩（ＳＭＡ）近似为基础的多体热函数,模拟了纳米面心立方晶体银的结构,对模拟的结果进了不同尺寸的纳米晶体的能量分布,弹性表面能及熔点等计算,并与相应的实验结果进行了比较,结果表明采用此多体势函数模拟纳米晶体的结构和性能,比用其它势函数更精确,与实验结果更吻合。     

Test of a method for sampling the internal degrees of freedom of a flexible solute molecule based on adiabatic decoupling and temperature or force scaling

Simulation of the folding equilibrium of a polypeptide in solution is a computational challenge. Standard molecular dynamics (MD) simulations of such systems cover hundreds of nanoseconds, which is barely sufficient to obtain converged ensemble averages for properties that depend both on folded and unfolded peptide conformations. If one is not interested in dynamical properties of the solute, techniques to enhance the conformational sampling can be used to obtain the equilibrium properties more efficiently. Here the effect on particular equilibrium properties at 298?K of adiabatically decoupling the motion a β-hepta-peptide from the motion of the solvent and subsequently up-scaling its temperature or down-scaling the forces acting on it is investigated. The ensemble averages and rate of convergence are compared to those for standard MD simulations at two different temperatures and a simulation in which the temperature of the solute is increased to 340?K while keeping the solvent at 298?K. Adiabatic decoupling with a solute mass scaling factor s _m ?=?100 and a temperature scaling factor of s _T ?=?1.1 seems to slightly increase the convergence of several properties such as enthalpy of folding, NMR NOE atom–atom distances and ³J-couplings compared to a standard MD simulation at 298?K. Convergence is still slower than that observed at 340?K. The system with a temperature of 340?K for the solute and 298?K for the solvent without scaling of the mass converges fastest. Using a force scaling factor s _V ?=?0.909 perturbs the system too much and leads to a destabilization of the folded structure. The sampling efficiency and possible distortive effects on the configurational distribution of the solute degrees of freedom due to adiabatic decoupling and temperature or force scaling are also analysed for a simpler model, a dichloroethane molecule in water. It appears that an up-scaling of the mass of the solute reduces the sampling more than the subsequent up-scaling of the temperature or down-scaling of the force enhances it. This means that adiabatic decoupling the solute degrees of freedom from the solvent ones followed by an up-scaling of temperature of down-scaling of the forces does not lead to significantly enhanced sampling of the folding equilibrium.     

Optimal preconditioning of lattice Boltzmann methods

A preconditioning technique to accelerate the simulation of steady-state problems using the single-relaxation-time (SRT) lattice Boltzmann (LB) method was first proposed by Guo et al. [Z. Guo, T. Zhao, Y. Shi, Preconditioned lattice-Boltzmann method for steady flows, Phys. Rev. E 70 (2004) 066706-1]. The key idea in this preconditioner is to modify the equilibrium distribution function in such a way that, by means of a Chapman–Enskog expansion, a time-derivative preconditioner of the Navier–Stokes (NS) equations is obtained. In the present contribution, the optimal values for the free parameter γ$\gamma$ of this preconditioner are searched both numerically and theoretically; the later with the aid of linear-stability analysis and with the condition number of the system of NS equations. The influence of the collision operator, single- versus multiple-relaxation-times (MRT), is also studied. Three steady-state laminar test cases are used for validation, namely: the two-dimensional lid-driven cavity, a two-dimensional microchannel and the three-dimensional backward-facing step. Finally, guidelines are suggested for an a priori definition of optimal preconditioning parameters as a function of the Reynolds and Mach numbers. The new optimally preconditioned MRT method derived is shown to improve, simultaneously, the rate of convergence, the stability and the accuracy of the lattice Boltzmann simulations, when compared to the non-preconditioned methods and to the optimally preconditioned SRT one. Additionally, direct time-derivative preconditioning of the LB equation is also studied.     

Near-equilibrium measurements of nonequilibrium free energy

A central endeavor of thermodynamics is the measurement of free energy changes. Regrettably, although we can measure the free energy of a system in thermodynamic equilibrium, typically all we can say about the free energy of a nonequilibrium ensemble is that it is larger than that of the same system at equilibrium. Herein, we derive a formally exact expression for the probability distribution of a driven system, which involves path ensemble averages of the work over trajectories of the time-reversed system. From this we find a simple near-equilibrium approximation for the free energy in terms of an excess mean time-reversed work, which can be experimentally measured on real systems. With analysis and computer simulation, we demonstrate the accuracy of our approximations for several simple models.     

Convergence behavior of a new DSMC algorithm

The convergence rate of a new direct simulation Monte Carlo (DSMC) method, termed “sophisticated DSMC”, is investigated for one-dimensional Fourier flow. An argon-like hard-sphere gas at 273.15 K and 266.644 Pa is confined between two parallel, fully accommodating walls 1 mm apart that have unequal temperatures. The simulations are performed using a one-dimensional implementation of the sophisticated DSMC algorithm. In harmony with previous work, the primary convergence metric studied is the ratio of the DSMC-calculated thermal conductivity to its corresponding infinite-approximation Chapman–Enskog theoretical value. As discretization errors are reduced, the sophisticated DSMC algorithm is shown to approach the theoretical values to high precision. The convergence behavior of sophisticated DSMC is compared to that of original DSMC. The convergence of the new algorithm in a three-dimensional implementation is also characterized. Implementations using transient adaptive sub-cells and virtual sub-cells are compared. The new algorithm is shown to significantly reduce the computational resources required for a DSMC simulation to achieve a particular level of accuracy, thus improving the efficiency of the method by a factor of 2.     

Equilibrium Sampling From Nonequilibrium Dynamics

We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a nonequilibrium random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual nonequilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths. AMS: 65C05 65C35 80A10     

Strain Rate Sensitivities of Face-Centred-Cubic Metals Using Molecular Dynamics Simulation

We use dislocation theory and molecular dynamics （MD） simulations to investigate the effect of atom properties on the macroscopic strain rate sensitivity of f cc metals. A method to analyse such effect is proposed. The stress dependence of dislocation velocity is identified as the key of such study and is obtained via 2-D MD simulations on the motion of an individual dislocation in an fcc metal. Combining the simulation results with Orowan＇s relationship, it is concluded that strain rate sensitivities of fcc metals are mainly dependent on their atomic mass rather than the interatomic potential. The order of strain rate sensitivities of five fcc metals obtained by analysing is consistent with the experimental results available.