Theoretical Studies of Simple Polar Fluids

Research output: ThesisDoctoral Thesis (compilation)

152 Downloads (Pure)

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.
Original languageEnglish
QualificationDoctor
Awarding Institution
  • Physical Chemistry
Supervisors/Advisors
  • Linse, Per, Supervisor
  • Karlström, Gunnar, Supervisor
Award date2012 Feb 3
Publisher
ISBN (Print)978-91-7422-287-6
Publication statusPublished - 2012

Bibliographical 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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Subject classification (UKÄ)

  • Physical Chemistry

Free keywords

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

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