文章摘要
徐鸣彦,史娟娟,冯华杰.控温方式对甲烷自扩散和局部结构影响 的分子动力学模拟[J].海南师范大学学报自科版,2016,29(4):407-410
控温方式对甲烷自扩散和局部结构影响 的分子动力学模拟
Molecular Dynamics Simulation of the Influence of Thermostat Algorithm on Self-diffusion and Local Structure of Methane
投稿时间:2016-08-08  
DOI:10.12051/j.issn.1674-4942.2016.04.011
中文关键词: 甲烷  自扩散  局部结构  分子动力学模拟
英文关键词: methane  self-diffusion  local structure  molecular dynamics simulation
基金项目:海南省自然科学基金项目(20162027);海南省科协青年科技英才创新计划项目(HAST201621)
作者单位
徐鸣彦 海南师范大学化学与化工学院海南海口571158 
史娟娟 海南师范大学化学与化工学院海南海口571158 
冯华杰 海南师范大学化学与化工学院海南海口571158 
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中文摘要:
      运用分子动力学模拟方法,通过设置两种控温方式(Andersen 和Berendsen),研究了甲 烷在较宽温度和压力范围的分子自扩散系数和配位数. 结果表明,采用Andersen 控温方式得到的甲 烷自扩散系数与文献实验值相差甚远,而以Berendsen 控温方式得到的甲烷自扩散系数与文献实验 值较吻合,并且两种控温方式得到的甲烷平均配位数相差较小. 因此,应采用Berendsen 控温方式对 甲烷的自扩散行为进行分子动力学模拟研究.
英文摘要:
      Self-diffusion coefficients and coordination numbers of methane over wide range of temperature and pressure were studied by molecular dynamics simulation under Andersen and Berendsen thermostat algorithm. The result shows that the simulated self-diffusion coefficient of methane under Andersen thermostat algorithm is far from the experimental value in literature, while the simulated self-diffusion coefficient of methane under Berendsen thermostat algorithm is consistent with the experimental value in literature. On the other hand, the difference in the average coordination numbers of methane between Andersen and Berendsen thermostat algorithm is small. Therefore, Berendsen thermostat algorithm should be used to study the self-diffusion behaviore of methane by molecular dynamics simulation.
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