Molecular dynamics study of the interactions between a hydrophilic polymer brush on graphene and amino acid side chain analogues in water
Molecular dynamics study of the interactions between a hydrophilic polymer brush on graphene and amino acid side chain analogues in water
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石墨烯上亲水聚合物刷与水中氨基酸侧链类似物之间相互作用的分子动力学研究
DOI：
10.1039/d2cp03112d
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发表时间：
2022
影响因子：
3.3
通讯作者：
Matubayasi Nobuyuki
中科院分区：
文献类型：
--
作者：
Yagasaki Takuma;Matubayasi Nobuyuki
我们对聚甲基丙烯酸羟乙酯(PHEMA)刷子在异丁烷、丙酰胺和丙酸钠水溶液中的全原子分子动力学进行了模拟。这些溶质分别是亮氨酸、谷氨酰胺和谷氨酸的侧链类似物。我们计算了聚合物刷对溶质吸附的吉布斯能量分布，并将其分解为空间排斥、范德华相互作用和库仑相互作用的贡献，揭示了聚合物刷对溶质的排斥或吸引的能量来源。亨利吸附常数是用水溶液中的浓度归一化的吸附量。我们考察了这个量与接枝密度和链长的依赖关系。我们的结果表明，当溶质是疏水的时，同时存在的初级和三元吸附机制可能比先前预期的更重要。
We perform all-atom molecular dynamics simulations of poly(2-hydroxyethyl methacrylate) (PHEMA) brushes in aqueous solutions of isobutane, propionamide, and sodium propionate. These solutes are side chain analogues to leucine, glutamine, and glutamic acid, respectively. We compute the Gibbs energy profile of the solute's adsorption to the polymer brush and decompose it into the contributions from the steric repulsion, van der Waals interaction, and Coulomb interaction to reveal the energetic origin of repulsion or attraction of the solute by the polymer brush. The Henry adsorption constant is the amount of adsorption normalized by the concentration in aqueous solution. We examine the dependence of this quantity on the grafting density and chain length. Our results suggest that the concurrent primary and ternary adsorption mechanism may be more important than previously expected when the solute is hydrophobic.