论文标题
从硬球和立方体到三十多年的恒温分子动力学的非平衡图
From Hard Spheres and Cubes to Nonequilibrium Maps with Thirty-Some Years of Thermostatted Molecular Dynamics
论文作者
论文摘要
这是我们目前对模型的研究观点，该模型提供了统计力学的见解。它一定是个人的，强调了我们对模拟的兴趣，因为它从国家实验室的工作发展到当今的全球计算爆炸。我们将过去和现在的原子模拟与现在进行对比，强调了那些最能实现可重复性并促进理解的简单模型。几乎没有配对力的身体模型导致了当今的“现实”模拟，并具有数十亿个原子和分子。计算机技术的快速进步导致了变化。理论形式主义在很大程度上被包含巧妙算法开发的模拟所取代。我们选择研究针对理解一般原则的特别简单但相关的模型。简单性仍然是一个值得的目标，相关性也是如此。我们讨论了有或没有热传导的硬粒子病毒系列，融化，恒温振荡器，混乱动力学，分形，Lyapunov光谱与热力学的连接，最后是简单的线性图。在此过程中，我们提到的指示可以在未来提供更多的清晰度和更有趣的发展。
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide explosion of computation of today. We contrast the past and present in atomistic simulations, emphasizing those simple models which best achieve reproducibility and promote understanding. Few-body models with pair forces have led to today's "realistic" simulations with billions of atoms and molecules. Rapid advances in computer technology have led to change. Theoretical formalisms have largely been replaced by simulations incorporating ingenious algorithm development. We choose to study particularly simple, yet relevant, models directed toward understanding general principles. Simplicity remains a worthy goal, as does relevance. We discuss hard-particle virial series, melting, thermostatted oscillators with and without heat conduction, chaotic dynamics, fractals, the connection of Lyapunov spectra to thermodynamics, and finally simple linear maps. Along the way we mention directions in which additional modelling could provide more clarity and yet more interesting developments in the future.
