Monte Carlo simulations of polyionmacroion complexes. 2. Polyion length and charge density dependence
(2003) In The Journal of Physical Chemistry Part B 107(32). p.80118021 Abstract
 The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible... (More)
 The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible chains, a transition from a collapsed state to a fluctuating twotail state and eventually to a onetail state are observed as the chain length is increased. As the stiffness is increased, several complex structures, such as multiloop, singleloop, and solenoid arrangements, and finally a structure involving only a single contact between the polyion and the macroion occur. In particular, for long and highly charged polyions, a transition from the onetail state to a twotail state appears as the chain stiffness is increased. A discussion with recent theories and other simulation studies is also provided. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/303833
 author
 Akinchina, Anna ^{LU} and Linse, Per ^{LU}
 organization
 publishing date
 2003
 type
 Contribution to journal
 publication status
 published
 subject
 in
 The Journal of Physical Chemistry Part B
 volume
 107
 issue
 32
 pages
 8011  8021
 publisher
 The American Chemical Society
 external identifiers

 wos:000184665000007
 scopus:0042388628
 ISSN
 15205207
 DOI
 10.1021/jp022460f
 language
 English
 LU publication?
 yes
 id
 bde7e97052ae439c93a1a1a06465aae0 (old id 303833)
 alternative location
 http://pubs.acs.org/cgibin/article.cgi/jpcbfk/2003/107/i32/html/jp022460f.html
 date added to LUP
 20070822 08:13:41
 date last changed
 20180729 03:55:27
@article{bde7e97052ae439c93a1a1a06465aae0, abstract = {The complexation between a polyion and an oppositely charged spherical macroion in the framework of the primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge density, and bare persistence length are varied systematically, while the properties of the macroion are kept constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible chains, a transition from a collapsed state to a fluctuating twotail state and eventually to a onetail state are observed as the chain length is increased. As the stiffness is increased, several complex structures, such as multiloop, singleloop, and solenoid arrangements, and finally a structure involving only a single contact between the polyion and the macroion occur. In particular, for long and highly charged polyions, a transition from the onetail state to a twotail state appears as the chain stiffness is increased. A discussion with recent theories and other simulation studies is also provided.}, author = {Akinchina, Anna and Linse, Per}, issn = {15205207}, language = {eng}, number = {32}, pages = {80118021}, publisher = {The American Chemical Society}, series = {The Journal of Physical Chemistry Part B}, title = {Monte Carlo simulations of polyionmacroion complexes. 2. Polyion length and charge density dependence}, url = {http://dx.doi.org/10.1021/jp022460f}, volume = {107}, year = {2003}, }