Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two-pathway mechanism

Bin Chen, J. Ilja Siepmann, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

A combination of the aggregation-volume-bias and configurational-bias Monte Carlo algorithms and the umbrella sampling technique was applied to investigate two different binary vapor-liquid nucleation systems: water/ethanol and water/n-nonane. The simulations are able to reproduce the different nonideal nucleation behavior observed experimentally for these two systems, i.e., the mutual enhancement of nucleation rates for water/ethanol mixtures and the two-pathway nucleation for water/n-nonane mixtures. Structural analysis provides microscopic explanations for the observed nucleation behavior. In particular, the simulations show a large and size-dependent surface enrichment of ethanol in the water/ethanol droplets, which confirms the previous experimental interpretation for this system. The immiscibility observed even for small water/n-nonane clusters causes the two-pathway nucleation mechanism.

Original languageEnglish (US)
Pages (from-to)3113-3118
Number of pages6
JournalJournal of the American Chemical Society
Volume125
Issue number10
DOIs
StatePublished - Mar 12 2003

Fingerprint

Dive into the research topics of 'Simulating the nucleation of water/ethanol and water/n-nonane mixtures: Mutual enhancement and two-pathway mechanism'. Together they form a unique fingerprint.

Cite this