Coarse-grained molecular dynamics simulations of immobilized micelle systems and their interactions with hydrophobic molecules

被引:8
|
作者
Gokhale, Devashish [1 ]
Chen, Ian [2 ]
Doyle, Patrick S. [1 ,3 ]
机构
[1] MIT, Dept Chem Engn, Cambridge, MA 02139 USA
[2] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
[3] Harvard Med Sch, Initiat RNA Med, Boston, MA 02215 USA
关键词
SODIUM DODECYL-SULFATE; FREE-ENERGY; WATER; SEPARATIONS; ADSORPTION; REMOVAL; SOLVENT; MODEL;
D O I
10.1039/d2sm00280a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Micelles immobilized in polymer materials are of emerging interest in drug delivery, water treatment and other applications. Immobilization removes the need for membrane-based separation to eliminate micelles from the medium, enabling facile extraction and delivery in diverse industries. This work lays out a coarse-grained molecular dynamics simulations framework for the rapid identification of surfactants for use in immobilized micelle systems. Micelles are immobilized by constraining one end of the constituent surfactants in space, mimicking what would occur in a copolymer system. We demonstrate that constraints affect how the micelles interact with small hydrophobic molecules, making it important to account for their effects in various drug-micelle and pollutant-micelle simulations. Our results show that in several systems there is stronger interaction between hydrophobic small molecules and micelles in immobilized systems compared to unconstrained systems. These strengthened interactions can have important implications for the design of new micelle-based extraction and delivery processes.
引用
收藏
页码:4625 / 4637
页数:13
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