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首页> 外文期刊>Nanotechnology >Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design
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Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design

机译：基于功能化硅悬臂的纳米机械流体控制阀的设计：结合分子力学与经典工程设计

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摘要

Process engineering design relies on a host of mechanical devices that enable transport phenomena to take place under controlled conditions. These devices include pipes, valves, pumps, chemical reactors, heat exchangers, packed columns, etc. Mass, energy, and momentum transfer will also be essential phenomena in nanoprocess engineering, particularly at the interface between micro- and nanodevices. Control valves are one of the most fundamental components. In this paper we explore the design of a silicon cantilever valve for fluid transport control at the molecular level (34.5-70 nm in length). We utilize design elements that can be synthesized with existing or emerging chemical and solid state fabrication methods. Thus, the valve is constructed with functionalized silicon surfaces, single-wall carbon nanotubes, and organic monolayers. While molecular mechanics design limitations were overcome with help from classical engineering approximations, nonlinear effects, such as nanotube crimping (for an in-line valve design), are accounted for through full-physics atomistic simulations. Optimal design geometries and operating deflection ranges have been estimated for a device containing over 75 000 atoms.
机译：过程工程设计依赖于许多机械设备，这些机械设备使运输现象能够在受控条件下发生。这些设备包括管道，阀门，泵，化学反应器，热交换器，填充柱等。质量，能量和动量传递也将是纳米工艺工程中必不可少的现象，特别是在微型和纳米设备之间的界面处。控制阀是最基本的组件之一。在本文中，我们探索了用于在分子水平（长度34.5-70 nm）控制流体传输的硅悬臂阀的设计。我们利用可以与现有或新兴的化学和固态制造方法合成的设计元素。因此，该阀由功能化的硅表面，单壁碳纳米管和有机单层构成。尽管借助经典的工程近似法可以克服分子力学设计的局限性，但非线性影响，例如纳米管的压接（用于在线阀设计），是通过全物理原子模拟来解决的。对于包含超过75000个原子的器件，已经估计出最佳的设计几何形状和工作偏转范围。

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