Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants
文献类型：期刊论文
| 作者 | Wu, Rongliang1; Qiu, Xinlong1; Shi, Yiqin1; Deng, Manli2 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2017 |
| 卷号 | 43期号:7页码:491-501 |
| 关键词 | Molecular Dynamics Amino Acid-based Surfactant Monolayer Hydrogen Bond |
| 英文摘要 | Atomic molecular dynamics simulations have been performed on the monolayer systems of N-acyl amino acid-based surfactants. The role of intermolecular hydrogen bonds and ionic side chain length of dicarboxylate surfactants were investigated through radial and spatial distribution functions. It was found that the hydrogen bonding capability between surfactants was the major factor determining the surface area each surfactant could occupy. Tighter packing of surfactants would lead to a weaker interaction with water molecule, and the protonation of carboxylate groups resulted in stronger inter-surfactant interactions. The hydrogen bonds with water molecules were found to prevail between the carboxylate groups, and regular cage-like water distributions surrounding the surfactant headgroups were seen. The introduction of divalent ions leads to a significant increase of counterion binding, and their intramolecular and intermolecular bindings of calcium ions were also well characterised. The intramolecular chelation of calcium ions was found impossible between the carboxylate groups for N-acyl glutamate due to its flexible side chain. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38189]  |
| 专题 | 化学研究所_胶体、界面与化学热力学实验室 |
| 作者单位 | 1.Donghua Univ, Coll Mat Sci & Engn, State Key Lab Modificat Chem Fibers & Polymer Mat, Shanghai, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Colloid & Interface Sci, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Rongliang,Qiu, Xinlong,Shi, Yiqin,et al. Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants[J]. MOLECULAR SIMULATION,2017,43(7):491-501. |
| APA | Wu, Rongliang,Qiu, Xinlong,Shi, Yiqin,&Deng, Manli.(2017).Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants.MOLECULAR SIMULATION,43(7),491-501. |
| MLA | Wu, Rongliang,et al."Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants".MOLECULAR SIMULATION 43.7(2017):491-501. |
入库方式： OAI收割
来源：化学研究所
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