Bueno Otto V M, Benítez J J, San-Miguel Miguel A
Department of Physical Chemistry, Institute of Chemistry, University of Campinas - UNICAMP P. O. Box 6154 13083-970 Campinas SP Brazil
Instituto de Ciencias de Materiales de Sevilla, Centro Mixto CSIC-Universidad de Sevilla Avda, Americo Vespuccio 49 (41092)-Sevilla Spain.
RSC Adv. 2019 Nov 29;9(67):39252-39263. doi: 10.1039/c9ra06799j. eCollection 2019 Nov 27.
In this paper, we focus on the segregation processes emerging when preparing mixtures with different compositions of aleuritic (9,10,16 trihydroxyhexadecanoic) (ALE) and palmitic (hexadecanoic) (PAL) acids. The combination of atomic force microscopy (AFM) and molecular dynamics (MD) simulations enabled us to prove the role of the functional groups in the formation of self-assembled monolayers (SAMs) on muscovite mica surfaces. MD simulations indicate that segregation processes are favored in high ALE composition mixtures in agreement with the experimental evidence, whereas low ALE compositions promote the co-existence between segregated and dispersed systems. The secondary hydroxyl groups play a central role in the self-assembling mechanism because they control the formation of hydrogen bonding networks guarantying system stability.
在本文中，我们关注在制备具有不同组成的紫胶酸（9,10,16-三羟基十六烷酸）（ALE）和棕榈酸（十六烷酸）（PAL）的混合物时出现的分离过程。原子力显微镜（AFM）和分子动力学（MD）模拟相结合，使我们能够证明官能团在白云母表面自组装单分子层（SAMs）形成中的作用。MD模拟表明，与实验证据一致，在高ALE组成的混合物中分离过程更有利，而低ALE组成则促进分离系统和分散系统之间的共存。仲羟基在自组装机制中起着核心作用，因为它们控制着氢键网络的形成，确保系统的稳定性。
