中国物理B ›› 2014, Vol. 23 ›› Issue (4): 48201-048201.doi: 10.1088/1674-1056/23/4/048201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Aggregation of fullerene (C60) nanoparticle：A molecular-dynamic study

何素贞a, Merlitz Holgerb c, 吴晨旭b   

  1. a Department of Electronic Engineering, Putian University, Putian 351100, China;
    b Department of Physics and ITPA, Xiamen University, Xiamen 361005, China;
    c Leibniz-Institut für Polymerforschung Dresden 01069 Dresden, Germany
  • 收稿日期:2013-09-07 修回日期:2013-12-03 出版日期:2014-04-15 发布日期:2014-04-15
  • 基金资助:
    Project supported by the Natural Science Foundation of Fujian Province of China (Grant No. 2012J05008).

Aggregation of fullerene (C60) nanoparticle：A molecular-dynamic study

He Su-Zhen (何素贞)a, Merlitz Holgerb c, Wu Chen-Xu (吴晨旭)b   

  1. a Department of Electronic Engineering, Putian University, Putian 351100, China;
    b Department of Physics and ITPA, Xiamen University, Xiamen 361005, China;
    c Leibniz-Institut für Polymerforschung Dresden 01069 Dresden, Germany
  • Received:2013-09-07 Revised:2013-12-03 Online:2014-04-15 Published:2014-04-15
  • Contact: Wu Chen-Xu E-mail:cxwu@xmu.edu.cn
  • About author:82.45.Gj; 82.37.Np
  • Supported by:
    Project supported by the Natural Science Foundation of Fujian Province of China (Grant No. 2012J05008).

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摘要： We present the results of molecular dynamics simulations of net positively charged fullerene nanoparticles in salt-free and salt-added solution. The aggregation of fullerene (C60)-like nanoparticle and counterion are studied in detail as a function of temperatures and a finite salt concentration. Our simulations show that the strong conformation changes as temperature changes. The net positively-charged nanoparticles do not repel each other but are condensed under proper temperatures. If salts are added, the aggregated nanoparticles will be disaggregated due to the Debye screening effect.

关键词: nanoparticle, molecular dynamics simulation, aggregation, counterion release

Abstract: We present the results of molecular dynamics simulations of net positively charged fullerene nanoparticles in salt-free and salt-added solution. The aggregation of fullerene (C60)-like nanoparticle and counterion are studied in detail as a function of temperatures and a finite salt concentration. Our simulations show that the strong conformation changes as temperature changes. The net positively-charged nanoparticles do not repel each other but are condensed under proper temperatures. If salts are added, the aggregated nanoparticles will be disaggregated due to the Debye screening effect.

Key words: nanoparticle, molecular dynamics simulation, aggregation, counterion release

中图分类号:  (Electrolytes)

  • 82.45.Gj
82.37.Np (Single molecule reaction kinetics, dissociation, etc.)