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A Feedback Control of Fluctuations in Simple Molecular Dynamics

机译:简单分子动力学中波动的反馈控制

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Suppression of diffusion processes generated by fluctuations in small-scale systems is crucial for its manipulation especially in nanotechnology. In this work, we focus on thermal fluctuations and their diffusion effect in a model of molecular dynamics. First, we propose time-delayed feedback control method instead of decreasing temperature which is a conventional way of controlling thermal fluctuations. We investigate numerically an effect of delayed-feedback on random walks in discrete time systems and find that diffusion processes of the controlled random walk is suppressed with increasing delay time. Second, we apply the proposed method to simple models of molecular dynamics which are composed of a single particle as well as two flocculated ones with the Lennard-Jones potential. Numerical simulations of the molecular dynamics show the effectiveness of the proposed method for suppressing diffusion processes observed in molecular dynamics.
机译:抑制小规模系统中波动产生的扩散过程对于其操纵至关重要,特别是在纳米技术中。在这项工作中,我们专注于分子动力学模型中的热波动及其扩散效应。首先,我们提出了时延的反馈控制方法而不是降低温度,这是控制热波动的常规方式。我们在数值上调查了离散时间系统中随机步行的延迟反馈的影响,并发现随着延迟时间的增加,抑制了受控随机步行的扩散过程。其次,我们将所提出的方法应用于分子动力学的简单模型,其由单个粒子以及两个与Lennard-Jones潜力的絮凝剂组成。分子动力学的数值模拟显示了抑制分子动力学中观察到的扩散过程的提出方法的有效性。

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