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Theoretical Studies of Simple Polar Fluids

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Author

Summary, in English

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.

Department/s

Publishing year

2012

Language

English

Document type

Dissertation

Publisher

Department of Chemistry, Lund University

Topic

  • Physical Chemistry

Keywords

  • Polar fluids
  • Dielectric theory
  • van der Waals forces
  • Molecular simulation

Status

Published

Supervisor

ISBN/ISSN/Other

  • ISBN: 978-91-7422-287-6

Defence date

3 February 2012

Defence time

10:30

Defence place

Lecture hall B, Kemicentrum

Opponent

  • Martin Neumann (Professor)