Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site
Abstract
:Highlights
- The effect of differences in the halogen atoms at the ends of the biphenyl sulfone monomers on polymerization spontaneity was investigated through computer simulations and experiments.
- The polymerization process of SPAES was predicted using the first-principle calculation method.
- The simulation feasibility of polymer synthesis was verified experimentally.
- This approach based on quantum mechanics can even be effective in underlying polymer synthesis.
Abstract
1. Introduction
2. Materials and Methods
2.1. Computational Details
2.2. Materials
2.3. Synthesis of the SPAES Copolymer
2.4. Membrane Preparation
2.5. Characterization of the SPAES Copolymer
3. Results and Discussion
3.1. Synthesis and Characterization of the SPAES Copolymer
3.2. DFT Calculations
3.3. Gibbs Free Energy Diagram
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
Abbreviations
DFT | density functional theory |
BP | 4,4′-dihydroxy biphenyl |
DCDPS | bis(4-chlorophenyl) sulfone |
DFDPS | bis(4-fluorophenyl) sulfone |
SDCDPS | bis(4-chlorophenyl-3-sulfophenyl) sulfone disodium salt |
SDFDPS | bis(4-fluorophenyl-3-sulfophenyl) sulfone disodium salt |
SPAES | sulfonated poly(arylene ether sulfone) |
VASP | Vienna ab initio simulation package |
RPBE | revised Perdew–Burke–Ernzerhof |
GGA | generalized gradient approximation |
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Polymer | IEC (mmol∙g−1) 1 | Proton Conductivity (S∙cm−1) 2 | |
---|---|---|---|
Theoretical | Experimental | ||
SPAES-Cl | 2.08 | 1.82 | 0.119 |
SPAES-F | 1.81 | 0.124 |
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Jang, S.; Cha, J.-E.; Moon, S.J.; Albers, J.G.; Seo, M.H.; Choi, Y.-W.; Kim, J.H. Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site. Membranes 2022, 12, 1286. https://doi.org/10.3390/membranes12121286
Jang S, Cha J-E, Moon SJ, Albers JG, Seo MH, Choi Y-W, Kim JH. Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site. Membranes. 2022; 12(12):1286. https://doi.org/10.3390/membranes12121286
Chicago/Turabian StyleJang, Seol, Jung-Eun Cha, Seung Jae Moon, Justin Georg Albers, Min Ho Seo, Young-Woo Choi, and Jong Hak Kim. 2022. "Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site" Membranes 12, no. 12: 1286. https://doi.org/10.3390/membranes12121286