Nellas Ricky B, Chen Bin, Siepmann J Ilja
Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803-1804, USA.
Phys Chem Chem Phys. 2007 Jun 14;9(22):2779-81. doi: 10.1039/b705385a. Epub 2007 May 3.
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.
对三元成核系统(水/正壬烷/1-丁醇)的分子模拟表明,其成核机制比之前认为的更为复杂,即便是对于给定的气相组成,也存在具有不同组成的临界核;这些临界核中的空间分布是不均匀的,并且发现了哑铃状和洋葱状结构;在哑铃状结构中,水和壬烷纳米液滴通过丁醇柄连接,而在洋葱状结构中,水核被带有界面丁醇壳的壬烷晕圈包围。