首页> 外文期刊>The Journal of Chemical Physics >Statistical mechanical theory for steady-state systems. III. Heat flow in a Lennard-Jones fluid - art. no. 244105
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Statistical mechanical theory for steady-state systems. III. Heat flow in a Lennard-Jones fluid - art. no. 244105

机译:稳态系统的统计力学理论。三, Lennard-Jones流体中的热流-艺术没有。 244105

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摘要

A statistical mechanical theory for heat flow is developed based upon the second entropy for dynamical transitions between energy moment macrostates. The thermal conductivity, as obtained from a Green-Kubo integral of a time correlation function, is derived as an approximation from these more fundamental theories, and its short-time dependence is explored. A new expression for the thermal conductivity is derived and shown to converge to its asymptotic value faster than the traditional Green-Kubo expression. An ansatz for the steady-state probability distribution for heat flow down an imposed thermal gradient is tested with simulations of a Lennard-Jones fluid. It is found to be accurate in the high-density regime at not too short times, but not more generally. The probability distribution is implemented in Monte Carlo simulations, and a method for extracting the thermal conductivity is given. (c) 2005 American Institute of Physics.
机译:基于能量熵宏观状态之间动态过渡的第二个熵,开发了一种热力学的统计力学理论。从时间相关函数的Green-Kubo积分获得的热导率是从这些更基础的理论中近似得出的,并探讨了其短时依赖性。导出了一个新的热导率表达式,并显示出比传统的Green-Kubo表达式更快收敛到其渐近值。通过Lennard-Jones流体的模拟测试了沿热梯度施加的热流的稳态概率分布的ansatz。已发现在高密度区域内,在不太短的时间内(但不是更普遍),它是准确的。在蒙特卡洛模拟中实现了概率分布,并给出了一种提取导热系数的方法。 (c)2005年美国物理研究所。

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