ICCAS OpenIR
Molecular dynamics simulations of polyelectrolyte solutions: Nonuniform stretching of chains and scaling behavior
Liao, Q; Dobrynin, AV; Rubinstein, M
2003-05-06
Source PublicationMACROMOLECULES
ISSN0024-9297
Volume36Issue:9Pages:3386-3398
AbstractWe present the results of molecular dynamics simulations of polyelectrolyte solutions in near-Theta-conditions for polymer backbone. Polyelectrolyte solutions are modeled as an ensemble of bead-spring chains of charged Lennard-Jones particles with explicit counterions. Simulations were performed for both fully and partially charged polyelectrolyte chains with the number of monomers N varying from 25 to 300 in the range of polymer concentrations covering both dilute and semidilute regime. Polyelectrolyte chains in dilute solutions are nonuniformly stretched with the projection of the linear monomer density onto the end-to-end vector increasing logarithmically from the middle of the chain. The simulation results for chain size dependence on the degree of polymerization at different polymer concentrations are in good qualitative agreement with predictions of the modified scaling model that takes into account nonuniform stretching of polyelectrolyte chains. In semidilute solutions we confirm that the correlation length is inversely proportional to the square root of polymer concentration. By measuring the bond angle correlation function, we have determined that polyelectrolyte chains can be viewed as flexible chains with the persistence length proportional to the correlation length. Our results for the concentration dependence of chain size Re on polymer concentration for the longest chains (N = 187 and N = 300) are approaching the power law c(-1/4), predicted by the scaling model of salt-free polyelectrolyte solutions.
DOI10.1021/ma025995f
Indexed BySCI
Language英语
WOS IDWOS:000182646600053
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:57[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81016
Collection中国科学院化学研究所
Corresponding AuthorRubinstein, M
Affiliation1.Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA
2.Chinese Acad Sci, Inst Chem, Polymer Phys & Chem Lab, Beijing 100080, Peoples R China
3.Univ Connecticut, Inst Mat Sci, Polymer Program, Storrs, CT 06269 USA
4.Univ Connecticut, Dept Phys, Storrs, CT 06269 USA
Recommended Citation
GB/T 7714
Liao, Q,Dobrynin, AV,Rubinstein, M. Molecular dynamics simulations of polyelectrolyte solutions: Nonuniform stretching of chains and scaling behavior[J]. MACROMOLECULES,2003,36(9):3386-3398.
APA Liao, Q,Dobrynin, AV,&Rubinstein, M.(2003).Molecular dynamics simulations of polyelectrolyte solutions: Nonuniform stretching of chains and scaling behavior.MACROMOLECULES,36(9),3386-3398.
MLA Liao, Q,et al."Molecular dynamics simulations of polyelectrolyte solutions: Nonuniform stretching of chains and scaling behavior".MACROMOLECULES 36.9(2003):3386-3398.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liao, Q]'s Articles
[Dobrynin, AV]'s Articles
[Rubinstein, M]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liao, Q]'s Articles
[Dobrynin, AV]'s Articles
[Rubinstein, M]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liao, Q]'s Articles
[Dobrynin, AV]'s Articles
[Rubinstein, M]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.