CAJ | 학술논문

水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用。本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为，即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响。结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用。分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化；同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用。
수분자통과탄납미관적운수행위대인식생명적신진대사활동、해수담화화납미운수기건유착중요적삼고작용。본문통과분자동역학적방법연구료수분자통과형변탄납미관적운수행위，즉타원주상탄납미관적리심솔e대관내수분자수운적영향。결과발현타원주상탄납미관적리심솔대관내수분자적우겁구개솔분포、경향함수분포화류량유중요적영향작용。분석인위탄납미관적형변사관내수분자적우겁구태급기운수상태발생변화；동시야발현재일정범위내통과개변탄납미관적형상능기도분자개관적작용。
The transport behavior of water through the carbon nanotubes play an important role for understanding the metabolic activity in the life, desalination and nano-transport devices. The aim of this paper is to investigate the transport behavior of water in the deformed carbon nanotubes, namely the ellipse ratio of elliptic carbon nano-tubes effect on the transport behaviors, by molecular dynamic simulation. It is found that the ellipse ratio has great influence on the probability distribution of dipole, the radial distribution function and the permeation. It is shown that the deformed carbon nanotubes can change the dipole moment state and transport status of water in carbon nanotubes. It is also found that carbon nanotubes can as an on-off of molecules by change there shape in certain range.