氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

引用本文: 宋粉红, 刘朝, 周轩. 氩蒸气在球形固体颗粒上异质核化的分子动力学模拟[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201301312 shu

Citation: SONG Fenhong, LIU Chao, ZHOU Xuan. Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle[J]. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB201301312 shu

氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

宋粉红 ^1, ,
刘朝 ^1, ,
周轩 ^2,

基金项目:
高等教育博士点基金(20090191110016)资助项目 (20090191110016)

摘要:

异质核化在大气中广泛存在, 但是其微观核化机理鲜为人知, 本文应用分子动力学方法模拟过热氩蒸气在纳米球形固体颗粒物上异质核化的动态特性, 讨论不同的冷却率对核化过程中系综温度、团簇分布、团簇大小以及核化速率的影响. 结果显示, 系综内蒸气的核化温度随着冷却率的增加而降低, 预先存在的球形固体颗粒在团簇的形成阶段起着重要的作用, 而且存在一个临界冷却率1.80×10^-9J·s^-1. 在该冷却率下, 在异质核化系综内均质核化出现, 并与异质核化共存, 但是异质核化在整个核化过程中仍然占主导地位.

关键词:

English

Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle

1.
1 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, P. R. China;
2 Department of Mechanical Engineering, University of Michigan-Dearborn, Dearborn, MI 48128, USA
Received Date: 08 October 2012
Available Online: 25 March 2013
Fund Project:
高等教育博士点基金(20090191110016)资助项目

Abstract:

Heterogeneous nucleation often occurs in the atmosphere, but its microscopic mechanism is mostly unknown. In our work, molecular dynamics simulations were performed to explore the dynamic characteristics of the heterogeneous nucleation of supersaturated ar n vapor onto a spherical solid nanoparticle. We discuss the effect of the cooling rate on the evolution of the system temperature, the cluster distribution, the cluster size, and the nucleation rate during the nucleation process. Our results show that the pre-existing nucleus plays an important role in the cluster formation stage. Furthermore, in the system with a pre-existing heterogeneous nucleus, a critical cooling rate (1.8×10^-9J·s^-1) exists at which homogeneous nucleation emerges and coexists with heterogeneous nucleation but heterogeneous nucleation still dominates the entire nucleation process.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

English

Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle

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氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

English

Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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