Seed concentration effect on heterogeneous nucleation by molecular dynamics
Seed concentration effect on heterogeneous nucleation by molecular dynamics
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DOI：
10.1615/interfacphenomheattransfer.2018025167
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
D. Suh;K. Yasuoka
中科院分区：
文献类型：
--
作者：
D. Suh;K. Yasuoka
采用分子动力学方法对多种子体系中的非均相成核进行了研究，以了解种子浓度对相变过程的影响。一个恒定的粒子数、体积和温度系综应用于多个伦纳德-琼斯粒子系统，载气作为热储。不同数量的种子被插入到以前发现由于低过饱和比而没有自发成核的系统中。种子的加入激活了成核，但成核率的增加不是永久的，因为体系的大小是有限的。对种子数量如何降低自由能垒的清晰理解，以及动力学附着和脱离速率的变化。自由能垒的降低与上述成核速率的增加有相似的限制。种子浓度的结果与经典成核理论的预测相吻合。
Heterogeneous nucleation in a system with multiple seeds was conducted by molecular dynamics to understand how seed concentrations can affect the phase transition process. A constant particle number, volume, and temperature ensemble was applied to multiple systems of Lennard-Jones particles with a carrier gas that acts as a thermal reservoir. Different numbers of seeds were inserted into systems that have been previously found to have no spontaneous nucleation due to low supersaturation ratios. The addition of the seeds activated nucleation, but the increase in the nucleation rate was not perpetual because the system size was finite. A clear understanding of how the number of seeds decreases the free energy barrier is presented along with kinetic attachment and detachment rate variations. The decrease in the free energy barrier has a limit similar to the aforementioned nucleation rate increase. The seed concentration results coincide with the predictions from the classical nucleation theory.