Molecular dynamics simulations of dendritic polyelectrolytes with flexible spacers in salt free solution
文献类型：期刊论文
| 作者 | Lin, Yong; Liao, Qi; Jin, Xigao |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2007-05-31 |
| 卷号 | 111期号:21页码:5819-5828 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp070514l |
| 英文摘要 | We present the results of molecular dynamics simulations of dendritic polyelectrolytes in dilute salt-free solutions. The dendritic polyelectrolytes are modeled as an ensemble of regular-branched bead-spring chains of neutral and charged Lennard-Jones particles with explicit counterions. A wide range of molecular variables of the dendritic polyelectrolytes such as generation number, spacer length, and charge density were considered in the simulations. The effect of dendrimer size on relaxation time, the conformation of spacers, and the size dependence of the dendrimer on molecular variables are discussed and compared with a Flory type theory. The osmotic coefficients of the dilute dendritic polyelectrolyte solutions, as well as the profiles of monomers and counterions, are calculated directly from the simulations. Our simulation results show that the inner spacers of the dendrimers are extensively stretched, and the size dependence on the molecular weight deviates from the scaling prediction that assumes a Gaussian elasticity of the spacer. |
| 语种 | 英语 |
| WOS记录号 | WOS:000246695100006 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62157]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liao, Qi |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Joint Lab Polymer Sci & Mat, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Yong,Liao, Qi,Jin, Xigao. Molecular dynamics simulations of dendritic polyelectrolytes with flexible spacers in salt free solution[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(21):5819-5828. |
| APA | Lin, Yong,Liao, Qi,&Jin, Xigao.(2007).Molecular dynamics simulations of dendritic polyelectrolytes with flexible spacers in salt free solution.JOURNAL OF PHYSICAL CHEMISTRY B,111(21),5819-5828. |
| MLA | Lin, Yong,et al."Molecular dynamics simulations of dendritic polyelectrolytes with flexible spacers in salt free solution".JOURNAL OF PHYSICAL CHEMISTRY B 111.21(2007):5819-5828. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。