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碳化硅纳米管中压力驱动水流的分子动力学模拟。

Molecular dynamics simulation of pressure-driven water flow in silicon-carbide nanotubes.

机构信息

Mork Family Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, California 90089-1211, USA.

出版信息

J Chem Phys. 2011 Nov 28;135(20):204509. doi: 10.1063/1.3663620.

Abstract

Many properties of silicon carbide (SiC) nanotubes, such as their high mechanical strength and resistance to corrosive environments, are superior to those of their carboneous counterparts, namely, carbon nanotubes (CNTs) and, therefore, SiC nanotubes can be a viable alternative to CNTs in a variety of applications. We employ molecular dynamics simulations to examine flow of water in SiC nanotubes and to study the differences and similarities with the same phenomenon in the CNTs. The simulations indicate that SiC nanotubes always provide larger flow enhancements than those reported for the CNTs. Moreover, a given flow enhancement in SiC nanotubes requires an applied pressure gradient that is at least an order of magnitude smaller than the corresponding value in a CNT of the same size.

摘要

碳化硅(SiC)纳米管具有许多优异的性质,例如高强度和耐腐蚀性,优于其碳质对应物,即碳纳米管(CNTs),因此,在各种应用中,SiC 纳米管可以作为 CNTs 的一种可行替代品。我们采用分子动力学模拟研究了水在 SiC 纳米管中的流动,并研究了与 CNT 中相同现象的差异和相似之处。模拟表明,SiC 纳米管始终提供比 CNT 报道的更大的流动增强。此外,SiC 纳米管中给定的流动增强需要的施加压力梯度至少比相同尺寸的 CNT 中的相应值小一个数量级。

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