Cavity formation in the superheated Lennard-Jones liquid and its connection to homogeneous bubble nucleation: A density-functional theory study
Cavity formation in the superheated Lennard-Jones liquid and its connection to homogeneous bubble nucleation: A density-functional theory study
复制标题
过热伦纳德-琼斯液体中空腔的形成及其与均匀气泡成核的联系：密度泛函理论研究
DOI：
10.1063/1.1617275
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发表时间：
2003
影响因子：
4.4
通讯作者：
D. Corti
中科院分区：
文献类型：
--
作者：
Sudeep N. Punnathanam;D. Corti
最近对过热液体模型的蒙特卡罗模拟研究[Punnathanam and Corti，Ind.英语。化学。结果41,1113(2002)]表明空穴的形成在均匀气泡成核过程中起着重要作用。这些模拟表明，当超过一定尺寸的球腔，即所谓的临界腔，被放置在过热的Lennard-Jones液体中时，会产生不稳定，导致相分离向稳定的汽相方向发展。在本文中，我们进一步探讨了空穴，特别是临界空穴与均匀气泡成核的分子机制的相关性。用密度泛函理论(DFT)计算验证了过热Lennard-Jones液体中临界空穴的存在。另外，密度泛函分析表明，临界空穴代表了热力学稳定性的极限，进一步加强了空穴与气泡成核之间的联系。DFT计算还表明...
Recent Monte Carlo simulation studies of a model superheated liquid [Punnathanam and Corti, Ind. Eng. Chem. Res. 41, 1113 (2002)] suggest that cavity formation plays an important role in the process of homogeneous bubble nucleation. These simulations revealed that when spherical cavities beyond some certain size, i.e., the so-called critical cavity, were placed inside the superheated Lennard-Jones liquid, an instability was generated that led to phase separation towards the stable vapor phase. In this paper, we explore further the relevance of cavities, and the critical cavity in particular, to the molecular mechanism of homogeneous bubble nucleation. Density-functional theory (DFT) calculations are used to verify the existence of the critical cavity within the superheated Lennard-Jones liquid. In addition, DFT reveals that the critical cavity represents a limit of thermodynamic stability, further strengthening the connection between cavities and bubble nucleation. The DFT calculations also show that the ...