Theoretical Studies of Simple Polar Fluids

Abstract: Fluids composed of dipolar molecules are ubiquitous in nature, with water being the most prominent example. Due to their great importance and large complexity, a basic scientific understanding of the structure and thermodynamics of polar fluids is essential. In this thesis, simple polar model fluids are investigated with the aim of adding a bit to this understanding. In particular, the topics addressed include (i) electrostatic fluctuations in polar fluids, in bulk as well as under confinement, (ii) van der Waals interactions between spherical bodies composed of permanent dipoles, and (iii) schemes for handling finite-size effects in computer simulations of polar fluids. In most of the studies, two different model systems are investigated, namely (i) a dielectric continuum model, solved using analytical techniques, and (ii) a discrete point-dipole ("Stockmayer") model, solved using molecular simulations. Thus, an additional prospect of the studies is to assess the accuracy of the dielectric continuum approximation in different contexts.