Theoretical Studies of Simple Polar Fluids

Research output: ThesisDoctoral Thesis (compilation)

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.

Details

Authors
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry

Keywords

  • Polar fluids, Dielectric theory, van der Waals forces, Molecular simulation
Original languageEnglish
QualificationDoctor
Awarding Institution
Supervisors/Assistant supervisor
Award date2012 Feb 3
Publisher
  • Department of Chemistry, Lund University
Print ISBNs978-91-7422-287-6
Publication statusPublished - 2012
Publication categoryResearch

Bibliographic note

Defence details Date: 2012-02-03 Time: 10:30 Place: Lecture hall B, Kemicentrum External reviewer(s) Name: Neumann, Martin Title: Professor Affiliation: University of Vienna, Austria ---

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