论文标题
纳米级齿轮中能量耗散的原子建模
Atomistic Modelling of Energy Dissipation in Nanoscale Gears
论文作者
论文摘要
分子和固态齿轮建立了纳米级机械机械的基本成分。该领域的制造技术的最新实验进步极大地促进了更好地描绘出工程分子尺度机械设备的最终目标的路线图。为了补充实验研究，计算机模拟起着非常宝贵的作用，因为它们允许通过原子分辨率解决各种基本问题，例如在纳米级齿轮中传播角动量以及在此类长度尺度上的能量耗散机制。我们在本章中回顾了解决后一种问题的工作。我们的计算方法基于经典的原子 - 分子动力学模拟。讨论了两个基本问题：（i）在表面上吸附的旋转固态纳米元素的主要能量耗散通道，以及（ii）旋转运动和摩擦过程的传输，该齿轮对由石墨烯纳米酮和分子尺度齿轮组成的异质齿轮对。
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards the ultimate goal of engineering molecular-scale mechanical devices. To complement experimental studies, computer simulations play an invaluable role, since they allow to address, with atomistic resolution, various fundamental issues such as the transmission of angular momentum in nanoscale gear trains and the mechanisms of energy dissipation at such length scales. We review in this chapter our work addressing the latter problem. Our computational approach is based on classical atom-istic Molecular Dynamics simulations. Two basic problems are discussed: (i) the dominant energy dissipation channels of a rotating solid-state nanogear adsorbed on a surface, and (ii) the transmission of rotational motion and frictional processes in a heterogeneous gear pair consisting of a graphene nanodisk and a molecular-scale gear.
