Modeling of inorganic ions in aqueous solution

Vidar Aspelin

Research output: ThesisDoctoral Thesis (compilation)


Essentially all chemical processes and reactions occurring in the environment take place in the presence of ions. In water, ions set the conditions for how other dissolved particles interact. Ions are also directly involved in chemical reactions affecting the climate such as ozone depletion.

In this thesis, the reader is introduced to the driving forces governing molecular systems. Starting from the concepts of energy and entropy, the text guides the reader through the fundamentals of molecular simulation, with a lot of examples provided on the way. Based on the theory laid out, models of aqueous salt solutions are developed, where special focus is devoted to inorganic ions commonly found in nature. From the models, we gain insight into the interactions governing these systems which enables a molecular explanation of a series of interesting and counterintuitive experimental results.
Translated title of the contributionModellering av oorganiska joner i vattenlösning
Original languageEnglish
  • Lund, Mikael, Supervisor
  • Forsman, Jan, Assistant supervisor
  • Stenqvist, Björn, Assistant supervisor
Award date2022 Apr 8
Place of PublicationLund
ISBN (Print)978-91-7422-868-7
ISBN (electronic) 978-91-7422-869-4
Publication statusPublished - 2022 Mar 7

Bibliographical note

Defence details
Date: 2022-04-08
Time: 13:00
Place: Lecture hall A, Department of Chemistry, Naturvetarvägen 14 / Sölvegatan 39 A, 223 62 Lund. Join via zoom:
External reviewer(s)
Name: van der Vegt, Nico
Title: Professor
Affiliation: Computational Physical Chemistry, University of Darmstadt, Darmstadt, Germany

Subject classification (UKÄ)

  • Theoretical Chemistry

Free keywords

  • molecular simulation
  • statistical mechanics
  • thermodynamics
  • inorganic ions
  • aqueous solutions
  • Kirkwood-Buff theory
  • free energy calculations


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