[1]张雪红,赵华平,夏 庆,等.一种适用于纳米碳管储氢分子模拟研究新程序的开发[J].常州大学学报(自然科学版),2008,(04):21-24.
　ZHAN G Xue - ho ng,ZHAO Hua - ping,XIA Qing,et al.Ne w Program Developed for Molecular Simulation Study of Hydrogen Deposit in Nanotube[J].Journal of Changzhou University(Natural Science Edition),2008,(04):21-24.
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一种适用于纳米碳管储氢分子模拟研究新程序的开发 ()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2008年04期
页码:
21-24
栏目:
材料科学与工程
出版日期:
2008-12-25

文章信息/Info

Title:
Ne w Program Developed for Molecular Simulation Study of Hydrogen Deposit in Nanotube
作者:
张雪红 ;  赵华平 ;  夏 庆 ;  殷开梁
江苏工业学院 化学化工学院 , 江苏 常州 21 31 64
Author(s):
ZHAN G Xue - ho ng ;  ZHAO Hua - ping ;  XIA Qing ;  YIN Kai - liang
chool of Chemistry and Chemical Engineering , Jiangsu Polytechnic University , Changzhou 213164 , China
关键词:
HN TA TA T 程序 ;  纳米碳管 ;  氢气 ;  分子模拟
Keywords:
HN TS TA T p ro gram ;  carbo n nanot ubes ;  hydro gen molecule ;  molecular simulatio n
分类号:
TP 31 1
文献标志码:
A
摘要:
采用分子模拟法 , 对不同时刻纳米碳管中 的氢分子数进行统计分析 , 可以研究氢气在纳米碳管中 吸附和扩散的 依时性 质 。 为对动力学轨迹中吸附在纳米碳管内 部的氢分子进行快速准确地计数 , 开发了 一种源于 FOR TRAN 语言的专用 的统计新 程序 ———HN TS TA T 。 该程序的核心部分是将笛卡尔坐标系转换为纳米碳管的内坐标系 , 因而可以使程序能用 于对运动的纳米 碳管中氢分子进行统计 。 将计算结果与轨迹图进行对照 , 结果完全吻合 。
Abstract:
Time - dependent properties of adsorption and/ o r diffusion of hydrogen molecules in the carbon nanotube could be investigated by molecular simulation through statistically analyzing the number of hydrogen molecules in the nanotube at different times. To count the adsorbed hydrogen molecules in the nanotube rapidly and accurately from the obtained trajecto ries , a new FO R TRAN - based statistic program HN TS TA T was developed. The hardcore of the program is that Cartesian coordinates were converted to inner ones of the nanotube to make it applicable for the moving nanotube. The calculated results were accordant to those concluded from the trajecto ry frames.

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备注/Memo

备注/Memo:
作者简介 : 张雪红 (1 975 - ) , 女 , 新疆奎屯人 , 硕士生 。
更新日期/Last Update: 2008-12-25