Molecular dynamics simulation of polyelectrolites

Bibliographic description

title:	Molecular dynamics simulation of polyelectrolites
author:	Barbasz Jakub , Cieśla Michał
Journal title:	Procedia Chemistry
Title of volume:	The 22nd Conference of the European Colloid and Interface Society, ECIS 2008
volume:	1
issue:	2
date of publication:	2009
pages:	1547-1552
eISSN:	1876-6196
DOI:	10.1016/j.proche.2009.11.002
language:	English
Journal language:	English
abstract in english:	We carried out simulations of a polymer chain using molecular dynamics algorythm. As a model we used a three - dimensional set monomers (electrically charged material points) connected with its nearest neighbours by harmonic potential. Additionally all pairs of segments interacts by the Lennard-Jones (LJ) and Coulomb forces. The aim of the simulation was to determine chain co nformation and other basic properties like radius of gyration and moment of inertia for various polymer length and electric charge distribution. Presented model could be alternative tool for structure prediction to typically used ones based on AMBER 99 or another advanced force field.
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affiliation:	Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
type:	journal article
subtype:	academic paper