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Oppositely Charged Polyelectrolytes in Solution

Hayashi, Yoshikatsu LU (2004)
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
opponent
  • Laaksonen, Aatto
organization
publishing date
type
Thesis
publication status
published
subject
keywords
Physical chemistry, Monte Carlo simulation, analytical theory, Fysikalisk kemi
pages
102 pages
publisher
Yoshikatsu Hayashi
defense location
Lecture Hall C, Chemical center
defense date
2004-05-28 10:15
ISBN
91-7422-048-9
language
English
LU publication?
yes
id
bac6bd56-f52a-488c-8656-f2d6af92988f (old id 467077)
date added to LUP
2007-10-13 13:57:48
date last changed
2016-09-19 08:45:09
@phdthesis{bac6bd56-f52a-488c-8656-f2d6af92988f,
  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.<br/><br>
<br/><br>
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.},
  author       = {Hayashi, Yoshikatsu},
  isbn         = {91-7422-048-9},
  keyword      = {Physical chemistry,Monte Carlo simulation,analytical theory,Fysikalisk kemi},
  language     = {eng},
  pages        = {102},
  publisher    = {Yoshikatsu Hayashi},
  school       = {Lund University},
  title        = {Oppositely Charged Polyelectrolytes in Solution},
  year         = {2004},
}