Amphiphile mesostructures.

摘要

This thesis describes several years of work studying amphiphile mesostructures using various theoretical techniques. We present four separate projects plus a chapter on future directions. The first study investigates micelle and vesicle structures of a simple di-site amphiphile model. The calculations, like several that are presented in this thesis, are done in the classical density functional formalism. This study is designed to investigate the elastic constants of bilayer membranes of di-site amphiphiles. The second study presents an investigation of the micelle population distribution. In this study, we present a proof of concept model of micelle free energy and compute the resulting population distribution. The third study is a density functional calculation of a multi-site amphiphile. The geometry of the amphiphile was chosen to be either rigid rod or freely jointed, and differences between these intra-site geometries is investigated. Effort is made to study the lamellar phase as well as adhered amphiphile structures. The final study we present is a density functional study of mixed amphiphile vesicles and lamella. This study is particularly interested in the synergy between two amphiphile types when they pack tightly together. Finally, we present some future directions. Specifically, we contemplate doing density functional calculations for ionic amphiphiles and computing the local micelle free energy directly from simulation.