The structural behavior of some cutin monomers, when deposited on mica support, was extensively investigated by our research group. However, other events, such as esterification reaction (ER), are still a way to explore. In this paper, we explore possible ER that could occur when these monomers adsorb on support. Although classical molecular dynamics simulations are not able to capture reactive effects, here, we show that they become valuable strategies to analyze the initial structural configurations to predict the most favorable reaction routes. Thus, when depositing aleuritic acid (ALE), it is observed that the loss of capacity to form self-assembled (SA) systems favors different routes to occur ER. In pure ALE bilayers systems, an ER is given exclusively through the –COOH and primary –OH groups. In pure ALE monolayers systems, the ER does not happen when the system is self-assembled. However, for disorganized systems, it is able to occur by two possible routes: –COOH and primary –OH (route 1) and –COOH and secondary –OH (route 2). When palmitic acid (PAL) is added in small quantities, ALE SAMs can now form an ER. In this case, ER occurs mostly through the –COOH and secondary –OH groups. However, when the presence of PAL is dominant, ER can occur with either of both possibilities, that is, routes 1 and 2.

当我们的研究小组对某些角质单体沉积在云母载体上时的结构行为进行了广泛的研究。但是，其他事件，例如酯化反应（ER），仍然是探索的方法。在本文中，我们探索了当这些单体吸附在载体上时可能发生的ER。尽管经典的分子动力学模拟无法捕获反应效应，但在这里，我们证明了它们成为分析初始结构构型以预测最有利的反应路线的有价值的策略。因此，观察到当沉积枣酸（ALE）时，形成自组装（SA）系统的能力丧失有利于发生ER的不同途径。在纯ALE双层系统中，仅通过–COOH和伯–OH基团给出ER。在纯ALE单层系统中，系统自组装时不会发生ER。但是，对于混乱的系统，它可以通过两种可能的途径发生：-COOH和一级-OH（途径1）以及-COOH和二级-OH（途径2）。当少量添加棕榈酸（PAL）时，ALE SAM现在可以形成ER。在这种情况下，ER主要通过–COOH和仲–OH基团发生。但是，当PAL的存在占优势时，ER可能以两种可能性之一发生，即路线1和2。