Pressure effect on micellization of non-ionic surfactant Triton X-100

CAFFARENA, ERNESTO R.; GRIGERA, J. RAÚL; ESPINOSA, YANIS R.; MARTÍNEZ, YANINA BERRUETA

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 2018 vol. 148

0021-9606

Micellar aggregates can be arranged in new types of conformational assemblies when they are isotropically compressed. Thus, the pressure effects in the underlying fundamental interactions leading to self-assembly of micellar aggregates can be represented by changes in the phase boundaries with increasing pressure. In this paper, we have employed molecular dynamics simulations to study the self-assembly of micelles composed of the non-ionic surfactant Triton X-100 at the atomic scale, monitoring the changes in the solvation dynamics when the micelles are subjected to a wide range of hydrostatic pressures. The computational molecular model was capable of self-assembling and forming a non-ionic micelle, which subsequently was coupled to a high-pressure barostat producing a geometric transition of the micelle due to changes in the solvation dynamics. Accordingly, under a high pressure regime, the hydrogen bonds are redistributed, the water density is modified, and water acts as an unstructured liquid, capable of penetrating into the micelle.