Electrostatic interactions in confined geometries

This thesis considers the effect of electrostatic interactions on the behaviour of fluids in confined geometries. The subject is addressed from several different perspectives. First, a method for the computation of electrostatic interactions in systems containing polarizable bodies is described. This method involves the variational minimization of a functional of the induced polarization surface charge density and is well suited to implementation in computer simulations. Next, the variational method is used to obtain analytical and semi-analytical electrostatic solutions in several simple geometries, relevant to physical and bio-physical problems. The thesis then goes on to consider a particular fluid: water, confined in a cylindrical channel of finite length, connected to reservoirs at either end. This system forms a crude model of an ion channel through a biological membrane. A series of Molecular Dynamics simulations are carried out to investigate water permeation and structure in the channel, and the behaviour of water is contrasted to that of a simple Lennard-Jones fluid. Finally, the thesis addresses another fluid: a solution of charged polymers and microions, in the presence of oppositely charged macroions, which represent surfactant micelles. A simple cell model is constructed, which is used to predict the complexation and phase behaviour of these systems.EThOS - Electronic Theses Online ServiceGBUnited Kingdo