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Time scale separation leads to position-dependent diffusion along a slow coordinate

机译:时标分离导致沿慢坐标的位置相关扩散

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摘要

When there is a separation of time scales, an effective description of the dynamics of the slow variables can be obtained by adiabatic elimination of fast ones. For example, for anisotropic Langevin dynamics in two dimensions, the conventional procedure leads to a Langevin equation for the slow coordinate that involves the potential of the mean force. The friction constant along this coordinate remains unchanged. Here, we show that a more accurate, but still Markovian, description of the slow dynamics can be obtained by using position-dependent friction that is related to the time integral of the autocorrelation function of the difference between the actual force and the mean force by a Kirkwood-like formula. The result is generalized to many dimensions, where the slow or reaction coordinate is an arbitrary function of the Cartesian coordinates. When the fast variables are effectively one-dimensional, the additional friction along the slow coordinate can be expressed in closed form for an arbitrary potential. For a cylindrically symmetric channel of varying cross section with winding centerline, our analytical expression immediately yields the multidimensional version of the Zwanzig-Bradley formula for the position-dependent diffusion coefficient.
机译:当时间尺度分开时,可以通过绝热消除快变量来获得对慢变量动力学的有效描述。例如,对于二维的各向异性Langevin动力学,常规过程会得出一个慢坐标的Langevin方程,其中涉及平均力的潜力。沿该坐标的摩擦常数保持不变。在这里,我们表明,可以通过使用位置相关的摩擦来获得对慢动力学的更准确但仍然是马尔可夫描述,该摩擦与位置相关的摩擦力与实际力和平均力之差的自相关函数的时间积分有关,即一种类似柯克伍德的公式。结果可推广到多个维度,其中慢坐标或反作用坐标是笛卡尔坐标的任意函数。当快速变量有效地是一维时,沿着慢坐标的附加摩擦可以以任意势能的闭合形式表示。对于具有绕线中心线变化的横截面的圆柱对称通道,我们的分析表达式立即得出Zwanzig-Bradley公式的多维形式,用于表示位置相关的扩散系数。

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