Abstract
This thesis is about the formation of complexes in solutions of oppositely charged polyions. We consider mainly three topics: 1)Monte Carlo simulations of oppositely charged polyelectrolytes with a focus on cluster compositions. To explain the distribution of cluster compositions, we found a minimum set of rules describing the interplay between the energy and entropy.
2)An analytical theory. The simulation results obtained in a canonical ensemble suffer from finite-size effects, since there are only a few polyions in the simulation box. We could reproduce the simulation results in the canonical ensemble and extended the calculations to a grand canonical ensemble. The latter ensemble corresponds more closely to experimental systems. 3)An analytical theory for a single polyelectrolyte with multivalent counterions. DNA can be compacted by multivalent counterions. As the concentration of the condensing agent increases, DNA compaction shows either an all-or-none transition or something in between, a transitions with pearl-necklace structures (partial globules connected by subchains). We focus on whether a coil-globule transition is discontinuous or continuous.
2)An analytical theory. The simulation results obtained in a canonical ensemble suffer from finite-size effects, since there are only a few polyions in the simulation box. We could reproduce the simulation results in the canonical ensemble and extended the calculations to a grand canonical ensemble. The latter ensemble corresponds more closely to experimental systems. 3)An analytical theory for a single polyelectrolyte with multivalent counterions. DNA can be compacted by multivalent counterions. As the concentration of the condensing agent increases, DNA compaction shows either an all-or-none transition or something in between, a transitions with pearl-necklace structures (partial globules connected by subchains). We focus on whether a coil-globule transition is discontinuous or continuous.
| Original language | English |
|---|---|
| Qualification | Doctor |
| Awarding Institution |
|
| Supervisors/Advisors |
|
| Award date | 2004 May 28 |
| Publisher | |
| ISBN (Print) | 91-7422-048-9 |
| Publication status | Published - 2004 |
Bibliographical note
Defence detailsDate: 2004-05-28
Time: 10:15
Place: Lecture Hall C, Chemical center
External reviewer(s)
Name: Laaksonen, Aatto
Title: [unknown]
Affiliation: [unknown]
---
Article: A Monte Carlo Study of Solutions ofOppositely Charged PolyelectrolytesJournal of Chemical Physics 116}, 6836-6845 (2002)
Article: Complex Formation in Solutions of Oppositely Charged Polyelectrolytes at Different Polyion Compositions and Salt ContentJournal of Physical Chemistry B 107, 8198-8207 (2003)
Article: Oppositely Charged Polyelectrolytes.Complex Formation and Effects of Chain AsymmetryAll-or-None (or Something in Between) Transition of DNA
Subject classification (UKÄ)
- Physical Chemistry (including Surface- and Colloid Chemistry)
Free keywords
- Physical chemistry
- Monte Carlo simulation
- analytical theory
- Fysikalisk kemi