DISSIPATIVE PARTICLE DYNAMICS SIMULATION ON THE PREPARATION PROCESS OF MACROPOROUS STYRENE-DIVINYLBENZENE COPOLYMER
| Autor: | Cheng-Lung Chen, Fang-Hua Yin, Jing Zhong, Cheng-Bin Chen, Jun-Min Liao, Ming-Shiuan Tang |
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| Rok vydání: | 2009 |
| Předmět: |
Materials science
Aqueous solution Dodecane Dissipative particle dynamics Divinylbenzene Computer Science Applications Styrene chemistry.chemical_compound Computational Theory and Mathematics Volume (thermodynamics) Chemical engineering chemistry Polymerization Polymer chemistry Copolymer Physical and Theoretical Chemistry |
| Zdroj: | Journal of Theoretical and Computational Chemistry. :385-402 |
| ISSN: | 1793-6888 0219-6336 |
| DOI: | 10.1142/s0219633609004691 |
| Popis: | Dissipative particle dynamics (DPD) was carried out to study the copolymerization process of halogen-substituted styrene (ST-X), divinylbenzene (DVB), and dodecane (DO) in aqueous solution. The results showed that properly selecting the sizes of DO and water beads, and choosing the appropriate interaction parameters between beads are crucial in the simulation system. The influence of polymerization parameters, such as polymerization temperature, ST-X/DVB/DO/water ratio, and halogen substitution on ST on the copolymer morphology, were investigated in detail and confirmed that the simulation results can reproduce the macroscopic experimental phase separation. In addition, the pore volume of copolymers formed at different polymerization conditions is estimated, which consisted with the data measured in the experiments. Our work has demonstrated that DPD methods can be applied to study such copolymerization process. |
| Databáze: | OpenAIRE |
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