Dumbbells and onions in ternary nucleation.
Molecular simulations for a ternary nucleation system (water/n-nonane/1-butanol) demonstrate a more complex nucleation mechanism than previously thought, where critical nuclei with different compositions are present even for a given vapour-phase composition; the spatial distribution in these critical nuclei is heterogeneous and dumbbell and onion motifs are found; in the former, water and nonane nano-droplets are connected through a butanol handle, while in the latter a water core is surrounded by a nonane corona with an interfacial butanol shell.
Nellas
Ricky B
RB
Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803-1804, USA.
Chen
Bin
B
Siepmann
J Ilja
JI
D000473:Alkanes / Q000737:chemistry*; D000440:Butanols / Q000737:chemistry*; D045424:Complex Mixtures / Q000737:chemistry; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D014867:Water / Q000737:chemistry*
D000473:Alkanes; D000440:Butanols; D045424:Complex Mixtures; D014867:Water; C017573:nonane