Unravelling the peculiar nucleation mechanisms for non-ideal binary mixtures with atomistic simulations.
Recent experiments reveal unusual nucleation behavior for seemingly simple mixtures that cannot be described by the classical theory. Molecular simulations using a combination of aggregation-volume-bias Monte Carlo, umbrella sampling, and histogram reweighting methods were carried out to study the nucleation events involved in the water/ethanol, water/n-nonane, and n-nonane/ethanol mixtures. These simulations reproduced their different nonideal behaviors observed by the experiments. Furthermore, the finding of their strikingly distinct mechanisms, as implied from the calculated free-energy maps, challenges the current theoretical description of this phenomenon.
McKenzie
Matthew E
ME
Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, USA.
Chen
Bin
B
D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D000431:Ethanol / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009010:Monte Carlo Method; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D000473:Alkanes; D014867:Water; D000431:Ethanol; C017573:nonane