CAJ | 학술논문

21世纪得益于计算机技术的快速发展，分子动力学模拟技术也得到了很大的进步。相对于实验，分子动力学模拟的优越性不可替代。分子动力学模拟能够为实验提供更加准确的理论依据，有助于避免在实验过程中可能会遇到的各种无效操作，能够使实验更加有效。对于一些假设，尽管其提出有充分的理论依据，但在实验过程中依然不可避免的会遇到各种困难，而利用MD模拟的方法去验证这些假设则相对容易的多。该文主要通过对现阶段受限碳纳米管中分子动力学模拟的研究，从理论上分析了受限碳纳米管的性质和模拟方向，归纳总结了受限碳纳米管的一些性质和应用，进一步为以后的研究做准备。
21세기득익우계산궤기술적쾌속발전，분자동역학모의기술야득도료흔대적진보。상대우실험，분자동역학모의적우월성불가체대。분자동역학모의능구위실험제공경가준학적이론의거，유조우피면재실험과정중가능회우도적각충무효조작，능구사실험경가유효。대우일사가설，진관기제출유충분적이론의거，단재실험과정중의연불가피면적회우도각충곤난，이이용MD모의적방법거험증저사가설칙상대용역적다。해문주요통과대현계단수한탄납미관중분자동역학모의적연구，종이론상분석료수한탄납미관적성질화모의방향，귀납총결료수한탄납미관적일사성질화응용，진일보위이후적연구주준비。
In twenty-first Century, due to the rapid development of computer technology, molecular dynamics simulation tech-nology has made great progress. Compared with the experiment, the superiority of the molecular dynamics simulation is irreplace-able. Molecular dynamics simulation can provide theoretical basis for more accurate for the experiment, various kinds of help to avoid in the experimental process may encounter invalid operation, can make the experiment more effective. For some hypothe-ses, despite its proposed has the full theory basis, but it is inevitable in the course of the experiment will encounter various difficul-ties, and the method of using MD simulation to verify these hypotheses is relatively easier. This paper mainly through the study of simulation on molecular current confined in carbon nanotube dynamics, from the theoretical analysis of the properties of carbon nanotubes and limited simulation direction, summarizes some limit properties of carbon nanotubes and application, further re-search for the future to prepare.