Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders
The mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical...
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| Format: | Article |
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MDPI AG
2023-01-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/2/268 |
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| author | La Shi Xiaolong Fu Yang Li Shuxin Wu Saiqin Meng Jiangning Wang |
| author_facet | La Shi Xiaolong Fu Yang Li Shuxin Wu Saiqin Meng Jiangning Wang |
| author_sort | La Shi |
| collection | DOAJ |
| description | The mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical behaviors of Hydroxyl-terminated polyethylene glycol-tetrahydrofuran co-polyether/poly ethylene glycol (HTPE/PEG) IPN models were analyzed at a molecular scale. Firstly, glass transition temperatures (T<sub>g</sub>), mean square displacement (MSD) and mechanical properties of IPN crosslinked model simulations showed that better thermomechanical parameters appeared at low temperatures, which were in good agreement with the experimental methods, including dynamic mechanical analysis and uniaxial tensile. Then bond-length distribution was performed to verify the crosslinked structures between prepolymers and curing agents. FTIR-ATR spectra analysis of four IPN binder specimens also gave a convictive result to the special interpenetrating polymer network of polyether polyurethane binders. Cohesive energy density and friction-free volume explained how the micro-structures of IPN crosslinked models and the force of inter-molecule chains affected the mechanical behaviors of the HTPE/PEG polyurethane matrix. Lastly, the morphology of IPN binder specimen tensile fracture indicated the mechanism at different temperatures. These studies were helpful in understanding the mechanical properties of HTPE/PEG interpenetrating polymer network binders and provide molecular insight into mechanisms of mechanical behaviors, which would guide the property improvement of HTPE propellant. |
| first_indexed | 2024-03-09T11:33:16Z |
| format | Article |
| id | doaj.art-1da5f871d64545c99995eca288cd7e30 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T11:33:16Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-1da5f871d64545c99995eca288cd7e302023-11-30T23:47:28ZengMDPI AGNanomaterials2079-49912023-01-0113226810.3390/nano13020268Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) BindersLa Shi0Xiaolong Fu1Yang Li2Shuxin Wu3Saiqin Meng4Jiangning Wang5Xi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaXi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaXi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaXi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaXi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaXi’an Modern Chemistry Research Institute, Xi’an 710065, ChinaThe mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical behaviors of Hydroxyl-terminated polyethylene glycol-tetrahydrofuran co-polyether/poly ethylene glycol (HTPE/PEG) IPN models were analyzed at a molecular scale. Firstly, glass transition temperatures (T<sub>g</sub>), mean square displacement (MSD) and mechanical properties of IPN crosslinked model simulations showed that better thermomechanical parameters appeared at low temperatures, which were in good agreement with the experimental methods, including dynamic mechanical analysis and uniaxial tensile. Then bond-length distribution was performed to verify the crosslinked structures between prepolymers and curing agents. FTIR-ATR spectra analysis of four IPN binder specimens also gave a convictive result to the special interpenetrating polymer network of polyether polyurethane binders. Cohesive energy density and friction-free volume explained how the micro-structures of IPN crosslinked models and the force of inter-molecule chains affected the mechanical behaviors of the HTPE/PEG polyurethane matrix. Lastly, the morphology of IPN binder specimen tensile fracture indicated the mechanism at different temperatures. These studies were helpful in understanding the mechanical properties of HTPE/PEG interpenetrating polymer network binders and provide molecular insight into mechanisms of mechanical behaviors, which would guide the property improvement of HTPE propellant.https://www.mdpi.com/2079-4991/13/2/268HTPE/PEGIPNmechanical propertiesmolecular dynamic simulationcrosslinking structures |
| spellingShingle | La Shi Xiaolong Fu Yang Li Shuxin Wu Saiqin Meng Jiangning Wang Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders Nanomaterials HTPE/PEG IPN mechanical properties molecular dynamic simulation crosslinking structures |
| title | Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders |
| title_full | Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders |
| title_fullStr | Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders |
| title_full_unstemmed | Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders |
| title_short | Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders |
| title_sort | molecular dynamic simulations and experiments study on the mechanical properties of htpe peg interpenetrating polymer network ipn binders |
| topic | HTPE/PEG IPN mechanical properties molecular dynamic simulation crosslinking structures |
| url | https://www.mdpi.com/2079-4991/13/2/268 |
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