论分子在受限碳纳米管中的模拟研究
吕小彬;杨晓峰
【期刊名称】《电脑知识与技术》 【年(卷),期】2014(000)009
【摘要】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。%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
论分子在受限碳纳米管中的模拟研究
