Modeling of inorganic ions in aqueous solution
(2022)- Abstract
- 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... (More) - 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. (Less) - Abstract (Swedish)
- I princip alla kemiska processer och reaktioner som sker i miljön sker i närvaro av joner. I vatten sätter joner förutsättningarna för hur andra lösta partiklar samverkar. Joner är också direkt involverade i kemiska reaktioner som påverkar klimatet såsom ozonnedbrytning.
I denna avhandling introduceras läsaren för de drivkrafter som styr molekylära system. Utifrån begreppen energi och entropi guidar texten läsaren genom grunderna i molekylsimulering, med många kompletterande exempel på vägen. Utifrån den presenterade teorin utvecklas modeller av joner i vatten, där särskilt fokus ligger på oorganiska joner som ofta återfinns i naturen. Från modellerna får vi insikt i de interaktioner som styr dessa system, vilket möjliggör en... (More) - I princip alla kemiska processer och reaktioner som sker i miljön sker i närvaro av joner. I vatten sätter joner förutsättningarna för hur andra lösta partiklar samverkar. Joner är också direkt involverade i kemiska reaktioner som påverkar klimatet såsom ozonnedbrytning.
I denna avhandling introduceras läsaren för de drivkrafter som styr molekylära system. Utifrån begreppen energi och entropi guidar texten läsaren genom grunderna i molekylsimulering, med många kompletterande exempel på vägen. Utifrån den presenterade teorin utvecklas modeller av joner i vatten, där särskilt fokus ligger på oorganiska joner som ofta återfinns i naturen. Från modellerna får vi insikt i de interaktioner som styr dessa system, vilket möjliggör en molekylär förklaring av ett antal intressanta och oväntade experimentella resultat. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/2648b111-9603-4de8-b391-2a89c9f7c9f6
- author
- Aspelin, Vidar LU
- supervisor
-
- Mikael Lund LU
- Jan Forsman LU
- Björn Stenqvist LU
- opponent
-
- Professor van der Vegt, Nico, Computational Physical Chemistry, University of Darmstadt, Darmstadt, Germany
- organization
- alternative title
- Modellering av oorganiska joner i vattenlösning
- publishing date
- 2022-03-07
- type
- Thesis
- publication status
- published
- subject
- keywords
- molekylsimulering, statistisk mekanik, termodynamik, oorganiska joner, vattenlösningar, Kirkwood-Buff-teori, beräkningar av fri energi, molecular simulation, statistical mechanics, thermodynamics, inorganic ions, aqueous solutions, Kirkwood-Buff theory, free energy calculations
- pages
- 189 pages
- publisher
- Lund University (Media-Tryck)
- defense location
- Lecture hall A, Department of Chemistry, Naturvetarvägen 14 / Sölvegatan 39 A, 223 62 Lund. Join via zoom: https://lu-se.zoom.us/j/63254702800
- defense date
- 2022-04-08 13:00:00
- ISBN
- 978-91-7422-869-4
- 978-91-7422-868-7
- language
- English
- LU publication?
- yes
- id
- 2648b111-9603-4de8-b391-2a89c9f7c9f6
- date added to LUP
- 2022-03-14 11:10:46
- date last changed
- 2023-05-02 08:43:20
@phdthesis{2648b111-9603-4de8-b391-2a89c9f7c9f6,
abstract = {{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. <br/><br/>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.}},
author = {{Aspelin, Vidar}},
isbn = {{978-91-7422-869-4}},
keywords = {{molekylsimulering; statistisk mekanik; termodynamik; oorganiska joner; vattenlösningar; Kirkwood-Buff-teori; beräkningar av fri energi; molecular simulation; statistical mechanics; thermodynamics; inorganic ions; aqueous solutions; Kirkwood-Buff theory; free energy calculations}},
language = {{eng}},
month = {{03}},
publisher = {{Lund University (Media-Tryck)}},
school = {{Lund University}},
title = {{Modeling of inorganic ions in aqueous solution}},
year = {{2022}},
}