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Semiflexible chain molecules with nonuniform curvature, 2. . Brownian dynamics simulations of electric dichroism orientation dynamics
Author(s) -
Håkansson Christer,
Elvingson Christer
Publication year - 1997
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1997.040060102
Subject(s) - brownian dynamics , persistence length , orientation (vector space) , molecular dynamics , curvature , dynamics (music) , bending , flexibility (engineering) , chemical physics , brownian motion , molecule , constant (computer programming) , molecular physics , chemistry , classical mechanics , materials science , statistical physics , physics , computational chemistry , geometry , thermodynamics , mathematics , quantum mechanics , statistics , computer science , acoustics , programming language
The hydrodynamically induced orientation dynamics of charged polymer molecules during electric dichroism has been studied by Brownian dynamics simulations. The effect of a locally changed flexibility or bending angle has been of special interest. The results show that simultaneously changing the bending angles and the corresponding force constants so as to keep the persistence length constant does not produce any large changes in the orientation dynamics or molecular shape although, quantitatively, a larger number of kinks in the chain will give a smaller steady‐state orientation. Releasing the constraint of a fixed persistence length when randomly increasing or decreasing the flexibility at different positions in the molecule drastically changes the dynamics, and the corresponding results are discussed and also compared with the orientation obtained when introducing the inhomogeneities in a cooperative manner.