Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends
Natural rubber (NR) exhibits good elasticity, flexural resistance, wear resistance, and excellent mechanical properties, and it has been widely used in aerospace, transportation, medical, and health fields. For NR, however, the resistance to thermal-oxidation and ozone aging is fairly poor. Although...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-02-01
|
| Series: | Polymers |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4360/15/4/856 |
| _version_ | 1797618521603047424 |
|---|---|
| author | Yanbin Ma Xiaoqin Yuan Ruifeng Jiang Jianhe Liao Rentong Yu Yongping Chen Lusheng Liao |
| author_facet | Yanbin Ma Xiaoqin Yuan Ruifeng Jiang Jianhe Liao Rentong Yu Yongping Chen Lusheng Liao |
| author_sort | Yanbin Ma |
| collection | DOAJ |
| description | Natural rubber (NR) exhibits good elasticity, flexural resistance, wear resistance, and excellent mechanical properties, and it has been widely used in aerospace, transportation, medical, and health fields. For NR, however, the resistance to thermal-oxidation and ozone aging is fairly poor. Although aging properties of NR can be significantly improved with the incorporation of chloroprene rubber (CR) according to some references, the miscibility between NR and CR, the morphologies of the binary blends, and so on are revealed ambiguously. In this work, molecular dynamics simulation (MD) and dissipative particle dynamics (DPD) simulation were carried out to predict the compatibility between natural rubber and chloroprene rubber in view of Flory–Huggins parameters. The morphologies of the blends were obtained with the use of the DPD method. The simulation results were furtherly examined by means of Fourier transform infrared spectroscopy (FT-IR) and dynamic mechanical analysis (DMA). It was found that the miscibility between NR and CR is poor. Nevertheless, the miscibility could be improved when the content of CR is 50% or 90%. In addition, spinodal decomposition with a critical temperature of 390 K would take place according to the phase diagram. Microphase structure such as spherical, lamellar, and bicontinuous phases can be found with different contents of CR in the blends with the results of morphologies analysis. |
| first_indexed | 2024-03-11T08:14:57Z |
| format | Article |
| id | doaj.art-82635aad29dc449a8957d116c5d6c37e |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-11T08:14:57Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-82635aad29dc449a8957d116c5d6c37e2023-11-16T22:50:51ZengMDPI AGPolymers2073-43602023-02-0115485610.3390/polym15040856Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR BlendsYanbin Ma0Xiaoqin Yuan1Ruifeng Jiang2Jianhe Liao3Rentong Yu4Yongping Chen5Lusheng Liao6School of Life Sciences, Hainan University, Haikou 570228, ChinaSchool of Materials Science and Engineering, Hainan University, Haikou 570228, ChinaSchool of Materials Science and Engineering, Hainan University, Haikou 570228, ChinaSchool of Materials Science and Engineering, Hainan University, Haikou 570228, ChinaSchool of Materials Science and Engineering, Hainan University, Haikou 570228, ChinaSchool of Materials Science and Engineering, Hainan University, Haikou 570228, ChinaHainan Provincial Key Laboratory of Natural Rubber Processing, Agricultural Products Processing Research Institute of Chinese Academy of Tropical Agricultural Sciences, Zhanjiang 524001, ChinaNatural rubber (NR) exhibits good elasticity, flexural resistance, wear resistance, and excellent mechanical properties, and it has been widely used in aerospace, transportation, medical, and health fields. For NR, however, the resistance to thermal-oxidation and ozone aging is fairly poor. Although aging properties of NR can be significantly improved with the incorporation of chloroprene rubber (CR) according to some references, the miscibility between NR and CR, the morphologies of the binary blends, and so on are revealed ambiguously. In this work, molecular dynamics simulation (MD) and dissipative particle dynamics (DPD) simulation were carried out to predict the compatibility between natural rubber and chloroprene rubber in view of Flory–Huggins parameters. The morphologies of the blends were obtained with the use of the DPD method. The simulation results were furtherly examined by means of Fourier transform infrared spectroscopy (FT-IR) and dynamic mechanical analysis (DMA). It was found that the miscibility between NR and CR is poor. Nevertheless, the miscibility could be improved when the content of CR is 50% or 90%. In addition, spinodal decomposition with a critical temperature of 390 K would take place according to the phase diagram. Microphase structure such as spherical, lamellar, and bicontinuous phases can be found with different contents of CR in the blends with the results of morphologies analysis.https://www.mdpi.com/2073-4360/15/4/856natural rubberrubber blendingcompatibilitymolecular dynamics simulationdissipative particle dynamics simulation |
| spellingShingle | Yanbin Ma Xiaoqin Yuan Ruifeng Jiang Jianhe Liao Rentong Yu Yongping Chen Lusheng Liao Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends Polymers natural rubber rubber blending compatibility molecular dynamics simulation dissipative particle dynamics simulation |
| title | Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends |
| title_full | Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends |
| title_fullStr | Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends |
| title_full_unstemmed | Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends |
| title_short | Molecular Dynamic and Dissipative Particle Dynamic Simulation on the Miscibility of NR/CR Blends |
| title_sort | molecular dynamic and dissipative particle dynamic simulation on the miscibility of nr cr blends |
| topic | natural rubber rubber blending compatibility molecular dynamics simulation dissipative particle dynamics simulation |
| url | https://www.mdpi.com/2073-4360/15/4/856 |
| work_keys_str_mv | AT yanbinma moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT xiaoqinyuan moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT ruifengjiang moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT jianheliao moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT rentongyu moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT yongpingchen moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends AT lushengliao moleculardynamicanddissipativeparticledynamicsimulationonthemiscibilityofnrcrblends |