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Origins of entropy change for the amphiphilic molecule in micellization: a molecular dynamics study
Guokui Liu,Yaoyao Wei,Shiling Yuan,Chengbu Liu
Physical Chemistry Chemical Physics Pub Date : 03/24/2016 00:00:00 , DOI:10.1039/C6CP01042C
Abstract

The micellization of amphiphilic molecules is an important phenomenon in the natural world. However, the origin of entropy change during micellization is still unclear. Molecular dynamics simulation was applied to study configurational entropy change of amphiphilic molecules in micellization. The entropy change of polar heads, hydrophobic chains, vibration, translation and rotation are discussed. Analyses provide a clear physical picture of the entropy increase in micellization, and thus foundations for further study.

Graphical abstract: Origins of entropy change for the amphiphilic molecule in micellization: a molecular dynamics study
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