氩蒸气均匀核化率的分子动力学模拟

邬小波; 刘朝; 刘娟芳

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氩蒸气均匀核化率的分子动力学模拟

更新时间：2025-07-09

- 氩蒸气均匀核化率的分子动力学模拟
- Molecular Dynamic Simulation on Homogeneous Nucleation Rate of Argon Vapor
- 西安交通大学学报 2009年43卷第9期页码：32-36
- 作者机构：
  
  重庆大学动力工程学院,重庆,400044
- 作者简介：
- 基金信息：
  
  : 2008-12-30. 作者简介: 邬小波(1985-),男,硕士生;刘朝(联系人),男,教授. 基金项目: 国家自然科学基金资助项目(50376077,50776101)
- DOI：
  中图分类号： TK124
- 网络首发：2009-09-10，
  
  纸质出版：2009
- 稿件说明：
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邬小波, 刘朝, 刘娟芳. 氩蒸气均匀核化率的分子动力学模拟[J]. 西安交通大学学报, 2009,43(9):32-36.

Molecular Dynamic Simulation on Homogeneous Nucleation Rate of Argon Vapor[J]. 2009, 43(9): 32-36.
邬小波, 刘朝, 刘娟芳. 氩蒸气均匀核化率的分子动力学模拟[J]. 西安交通大学学报, 2009,43(9):32-36. DOI：

Molecular Dynamic Simulation on Homogeneous Nucleation Rate of Argon Vapor[J]. 2009, 43(9): 32-36. DOI：

摘要

从分子动力学方法出发

对氩蒸气均匀核化过程进行了模拟

并分别采用经典均匀成核理论(CNT)预测、Cluster分析以及平均第一次出现时间(MFPT)3种方法进行了成核率计算.模拟结果表明

在相同条件下

Cluster分析法及MFPT方法得到的成核率在同一个数量级

而CNT预测的成核率比Cluster分析法及MFPT方法得到的成核率小3个数量级

其差异可由推导CNT成核率时对Cluster所做的平衡热力学假定进行解释.3者得到的临界Cluster分子数均为20左右.由Cluster分析方法可知

成核率随冷却脉冲强度增大而增大

这与实际均匀核化过程一致.

Abstract

The molecular dynamic simulation was performed on the homogenous nucleation of argon vapor

and the nucleation rate was calculated by classic nucleation theory(CNT)

mean first-passage times(MFPT)

and cluster theory

respectively. The simulation results show that under the same simulation condition

the nucleation rates calculated by the MFPT and the cluster theory are of the same order of magnitude

and are of three orders of magnitude higher than those calculated by the CNT theory because of the equilibrium thermodynamics assumption with the CNT theory. Moreover

the critical cluster number of homogenous nucleation for the three methods is close to 20. In addition

from the cluster theory analysis

the nucleation rate increases with the increase in the cooling rate

which agrees well with practical homogeneous nucleation.

关键词

Keywords

references

KRASKAA T. Molecular-dynamics simulation of argon nucleation from supersaturated vapor in the NVE ensemble [J/CD]. Journal of Chemical Physics, 2006, 124(5):0545071-05450711.

KENJI Y, MITSUHIRO M. Molecular dynamics of homogeneous nucleation in the vapor phase, I: Lennard-Jones fluid[J]. Journal of Chemical Physics, 1998, 109(19):8451-8462.

KENJI Y, MITSUHIRO M. Molecular dynamics simulation of homogeneous nucleation in supersaturated water vapor[J]. Fluid Phase Equilibrium, 1998, 144(1):369-376.

LÜMMEN N, KRASKA T. Homogeneous nucleation of iron from supersaturated vapor investigated by molecular dynamics simulation[J]. Aerosol Science, 2005, 36(12):1409-1426.

孙杰,何雅玲, 李印实, 等. 膜状冷凝初期过程的分子动力学模拟研究[J]. 西安交通大学学报,2007,41(9):1087-1091.

SUN Jie, HE Yaling, LI Yinshi, et al. Molecular dynamics study on early stage of filmwise condensation[J]. Journal of Xi'an Jiaotong University, 2007, 41(9):1087-1091.

FRENKEL D, SMIT B.分子模拟[M]. 汪文川,译.北京:化学工业出版社,2002:51-86.

SENGER B, SCHAAF P, CORTI D S, et al. A molecular theory of the homogeneous nucleation rate, I: formulation and fundamental issues[J]. Journal of Chemical Physics, 1999, 110(13):6421-6437.

JAN W, REINHARD S. New method to analyze simulations of activated processes[J/CD]. Journal of Chemical Physics, 2007, 126(13):1341031-1341037.

MARKUS J B, SINAN K, THEODOR A. Theoretical and computational hierarchical nanomechanics of protein materials: deformation and fracture[J]. Progress in Materials Science, 2008, 53(8): 1101-1241.

HIROSHI N, HIROKAZU O, AKIRA Y, et al. First-principle molecular-dynamics study of hydrogen adsorption on an aluminum-doped carbon nanotube[J]. Journal of Power Sources, 2006, 163(1): 125-134.

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