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| Exploring dielectric spectra of polymer through molecular dynamics simulations | |
| Yang, Xue-Dan1,2,3; Chen, Wei3,4,5; Ren, Ying3,4,6; Chu, Liang-Yin1,2 | |
| 2022-06-03 | |
| Source Publication | MOLECULAR SIMULATION
 |
| ISSN | 0892-7022 |
| Pages | 9 |
| Abstract | In this work, poly(N-isopropylacrylamide) (PNIPAM) was used as a research object to explore the feasibility of molecular dynamics (MD) simulations to study the dielectric properties of polymers. A comparison of the static dielectric constants for two different calculation schemes, the applied electric field method and the dipole moment fluctuation method, has been conducted. The dielectric properties of PNIPAM aqueous solutions with different concentrations were studied as a function of temperature. The static dielectric constants derived from dipole moment fluctuation method at different temperatures can accurately describe the phase transition process. The concentration does not affect the lower critical solution temperature, but significantly affects the relaxation process of the system. According to the frequency-dependent dielectric constants, two relaxation processes are observed, namely, the dielectric relaxation process in the region of frequency less than 30 terahertz (THz) determined by the synergistic interaction of PNIPAM and water molecules, and that in the region of frequency higher than 30 THz mainly determined by water molecules beyond the solvation shell of the polymer. The calculation results suggest that the dielectric behaviour is concentration and temperature independent, similar to Debye behaviour of bulk water. This method of calculating dielectric properties using MD simulations can be used in detecting the dynamic processes of soft condensed matter and in aiding the design of materials with excellent dielectric properties. |
| Keyword | Molecular dynamics simulations dielectric spectra poly(N-isopropylacrylamide) |
| DOI | 10.1080/08927022.2022.2083122 |
| Language | 英语 |
| WOS Keyword | PHASE-TRANSITION ; POLY(N-ISOPROPYLACRYLAMIDE) HYDROGELS ; CONFORMATION CHANGE ; AQUEOUS-SOLUTIONS ; PNIPAM MICROGEL ; WATER ; HYDRATION ; TEMPERATURE ; BEHAVIOR ; CONSTANT |
| Funding Project | National Natural Science Foundation of China[21973097] ; National Natural Science Foundation of China[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13] ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2021-D-10] |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | National Natural Science Foundation of China ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems |
| WOS ID | WOS:000805743400001 |
| Publisher | TAYLOR & FRANCIS LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/53754 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Chen, Wei; Ren, Ying; Chu, Liang-Yin |
| Affiliation | 1.Sichuan Univ, Sch Chem Engn, Chengdu, Sichuan, Peoples R China 2.Sichuan Univ, State Key Lab Polymer Mat Engn, Chengdu, Sichuan, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China 4.Univ Chinese Acad Sci, Beijing, Peoples R China 5.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Liaoning, Peoples R China 6.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China |
| Recommended Citation GB/T 7714 | Yang, Xue-Dan,Chen, Wei,Ren, Ying,et al. Exploring dielectric spectra of polymer through molecular dynamics simulations[J]. MOLECULAR SIMULATION,2022:9. |
| APA | Yang, Xue-Dan,Chen, Wei,Ren, Ying,&Chu, Liang-Yin.(2022).Exploring dielectric spectra of polymer through molecular dynamics simulations.MOLECULAR SIMULATION,9. |
| MLA | Yang, Xue-Dan,et al."Exploring dielectric spectra of polymer through molecular dynamics simulations".MOLECULAR SIMULATION (2022):9. |
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