| Title | Physical Insight into the Conditions Required in the Solid-Phase Molecular Self-Assembly of SDS Revealed by Coarse-Grained Molecular Dynamics Simulation |
| Authors | Dou, Xiangyu Jin, Hongjun Wu, Tongyue Huang, Jianbin Zhang, Bin Liu, Zhirong Chen, Tao Yan, Yun |
| Affiliation | Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China Fujian Normal Univ, Coll Environm Sci & Engn, Engn Res Ctr Polymer Green Recycling, Minist Educ, Fuzhou 350007, Fujian, Peoples R China Northwest Univ, Coll Chem & Mat Sci, Xian 710127, Peoples R China |
| Keywords | SODIUM DODECYL-SULFATE ATOM FORCE-FIELD DIFFUSION-COEFFICIENTS AQUEOUS-SOLUTIONS OPLS RECOGNITION NUCLEATION SIZE |
| Issue Date | 25-Aug-2022 |
| Publisher | JOURNAL OF PHYSICAL CHEMISTRY B |
| Abstract | Molecular self-assembled materials have attracted considerable interest in recent years. As part of the efforts to overcome the shortcoming that the solution-based methods were hardly applicable in preparing bulk macroscopic molecular self-assemblies, Yanet al. [CCS Chem. 2020, 2, 98-106] developed a strategy of solid-phase molecular self-assembly (SPMSA) that allows scaling up the generation of massive supramolecular films. It is highly desired to understand the physical insight into the SPMSA at a molecular level. Here, in combination with the experimental study, we report molecular dynamics (MD) simulations on the SPMSA of the surfactant sodium dodecyl sulfate (SDS) using a coarse-grained method with the Martini force field model. The MD simulations clearly manifest that a small amount of water is required to endow the SDS molecules with sufficient mobility to self-assemble, and the smaller size of the preassembled SDS particles favors their further fusion into mesophases by reducing the total surface Gibbs free energy, while the smaller interparticle distance decreases the time for the particle fusion. The simulation results agree well with the conditions required in the experiment, confirming that SMPSA is a free-energy-favored process leading to bulk self-assembled materials. |
| URI | http://hdl.handle.net/20.500.11897/655633 |
| ISSN | 1520-6106 |
| DOI | 10.1021/acs.jpcb.2c04421 |
| Indexed | SCI(E) |
| Appears in Collections: | å å¦ä¸ å å å·¥ç¨ å¦é ¢ |
