2013年11月
A picture of dilute solution behavior of polymers through polyelectrolyte simulation
JOURNAL OF CHEMICAL PHYSICS
- ,
- ,
- 巻
- 139
- 号
- 20
- 開始ページ
- 204902
- 終了ページ
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.4832386
- 出版者・発行元
- AMER INST PHYSICS
A Monte Carlo (MC) study is made of the persistence length q and the binary cluster integral beta (or the excluded-volume strength B) for polyelectrolytes by the use of the discrete Kratky-Porod wormlike chain with hard-core-effective Debye-Huckel electrostatic pair potentials. The quantity q is determined from the initial decay rate of the bond correlation function after preliminary confirmation of the validity of this procedure using the chain with Lennard-Jones pair potentials. The quantity B is determined from the mean-square radius of gyration along with q by the use of the quasi-two-parameter (QTP) excluded-volume theory. They are evaluated for two model cases of polyelectrolytes, sodium hyaluronate as an example of semiflexible polymers and poly(sodium 4-styrenesulfonate) as a typical example of flexible polymers, both in aqueous sodium chloride. The behavior of MC data so obtained for q and B as functions of added salt concentration c is examined in detail, comparing them with the Odijk-Skolnick-Fixman theory of q and the Fixman-Skolnick (FS) theory of B and also with literature experimental data. In particular, the MC values of B are in almost complete agreement with the FS theory for large c, although the latter still overestimates B somewhat for small c. The values of B themselves and also the validity of the QTP theory in general are discussed in comparison with the case of nonionic polymers. (C) 2013 AIP Publishing LLC.
- リンク情報
- ID情報
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- DOI : 10.1063/1.4832386
- ISSN : 0021-9606
- eISSN : 1089-7690
- Web of Science ID : WOS:000327717000041