ICCAS OpenIR
Molecular dynamics simulations of polyelectrolyte solutions: Osmotic coefficient and counterion condensation
Liao, Q; Dobrynin, AV; Rubinstein, M
2003-05-06
Source PublicationMACROMOLECULES
ISSN0024-9297
Volume36Issue:9Pages:3399-3410
AbstractOsmotic coefficients and counterion distribution functions of rodlike and flexible polyelectrolyte chains have been studied using molecular dynamics simulations of multichain systems with explicit counterions in salt-free solutions. Using the counterion density profile, we have verified different regimes in the phase diagram of rodlike and flexible chains predicted by the two-zone model of Deshkovski et al. The agreement between our simulation results and predictions of the two-zone model is reasonably good for weakly charged rodlike chains. However, for flexible chains our results for the distance dependence of the counterion density profile in different regions of the phase diagram are only in qualitative agreement with the predictions of the two-zone model. The osmotic coefficient changes nonmonotonically with polymer concentration, in agreement with predictions of the two-zone model. The osmotic coefficient decreases with increasing polymer concentration in dilute solutions of both rodlike and flexible polyelectrolytes. In semidilute solutions of flexible chains the osmotic coefficient is an increasing function of polymer concentration. We have found that position of the minimum in the osmotic coefficient is close to the overlap concentration.
DOI10.1021/ma0259968
Indexed BySCI
Language英语
WOS IDWOS:000182646600054
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:81[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81328
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: Osmotic coefficient and counterion condensation[J]. MACROMOLECULES,2003,36(9):3399-3410.
APA Liao, Q,Dobrynin, AV,&Rubinstein, M.(2003).Molecular dynamics simulations of polyelectrolyte solutions: Osmotic coefficient and counterion condensation.MACROMOLECULES,36(9),3399-3410.
MLA Liao, Q,et al."Molecular dynamics simulations of polyelectrolyte solutions: Osmotic coefficient and counterion condensation".MACROMOLECULES 36.9(2003):3399-3410.
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