Modeling the properties of self-assembled monolayers terminated by carboxylic acids.
Modeling the properties of self-assembled monolayers terminated by carboxylic acids.
复制标题
模拟由羧酸封端的自组装单分子层的特性。
作者：
D. Duffy;J. Harding
长链羧酸的自组装单分子膜常被用作促进定向晶体生长的基底。最近的研究表明，链的长度（奇数或偶数个碳原子）决定了是否观察到定向生长。我们使用分子动力学模拟研究头基的配置是否在这两种情况下是显着不同的。我们的结论是，有奇数和偶数长度的链之间的差异，即使在300 K和在水的存在下，一些包装的单层。我们讨论这些差异是否足够大，以解释不同的行为。
Self-assembled monolayers of long-chain carboxylic acids are often used as substrates to promote the growth of oriented crystals. Recent work has shown that the length of the chain (odd or even number of carbon atoms) determines whether oriented growth is observed. We use molecular dynamics simulations to investigate whether the configuration of the headgroups is significantly different in the two cases. We conclude that there are differences between odd- and even-length chains, even at 300 K and in the presence of water for some packings of the monolayer. We discuss whether these differences are large enough to account for the different behavior.