Bridging small molecule calculations and predictable polymer mechanical properties
Abstract For decades, the prediction of polymer material properties using macromolecular computational methods has faced significant challenges due to the requirement for extensive databases, inefficiencies in computation time, and limitations in predictive accuracy. Herein we discover that the calc...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-62449-8 |
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| _version_ | 1849764114970181632 |
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| author | Luping Wang Kaiqiang Zhang Kaiyang Hou Yuguo Xia Xu Wang |
| author_facet | Luping Wang Kaiqiang Zhang Kaiyang Hou Yuguo Xia Xu Wang |
| author_sort | Luping Wang |
| collection | DOAJ |
| description | Abstract For decades, the prediction of polymer material properties using macromolecular computational methods has faced significant challenges due to the requirement for extensive databases, inefficiencies in computation time, and limitations in predictive accuracy. Herein we discover that the calculated binding energy of supramolecular fragments correlates linearly with the mechanical properties of polyurethane elastomers. This finding suggests that small molecule calculations may offer a more efficient way to predict polymer performance. Experimental validation supports this insight, with the top-performing elastomer exhibiting a toughness of 1.1 GJ m−3, along with high mechanical strength, transparency, scalability, self-healing capability, and recyclability. Furthermore, this material presents a performance-to-cost ratio double that of commercially available high-performance elastomers, unlocking potential for broader applications where current materials may fall short. |
| format | Article |
| id | doaj-art-4b4fe42b82734539b680f482e0b7d1b4 |
| institution | DOAJ |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-4b4fe42b82734539b680f482e0b7d1b42025-08-20T03:05:14ZengNature PortfolioNature Communications2041-17232025-07-0116111110.1038/s41467-025-62449-8Bridging small molecule calculations and predictable polymer mechanical propertiesLuping Wang0Kaiqiang Zhang1Kaiyang Hou2Yuguo Xia3Xu Wang4National Engineering Research Center for Colloidal Materials, School of Chemistry and Chemical Engineering, Shandong UniversityNational Engineering Research Center for Colloidal Materials, School of Chemistry and Chemical Engineering, Shandong UniversityNational Engineering Research Center for Colloidal Materials, School of Chemistry and Chemical Engineering, Shandong UniversityNational Engineering Research Center for Colloidal Materials, School of Chemistry and Chemical Engineering, Shandong UniversityNational Engineering Research Center for Colloidal Materials, School of Chemistry and Chemical Engineering, Shandong UniversityAbstract For decades, the prediction of polymer material properties using macromolecular computational methods has faced significant challenges due to the requirement for extensive databases, inefficiencies in computation time, and limitations in predictive accuracy. Herein we discover that the calculated binding energy of supramolecular fragments correlates linearly with the mechanical properties of polyurethane elastomers. This finding suggests that small molecule calculations may offer a more efficient way to predict polymer performance. Experimental validation supports this insight, with the top-performing elastomer exhibiting a toughness of 1.1 GJ m−3, along with high mechanical strength, transparency, scalability, self-healing capability, and recyclability. Furthermore, this material presents a performance-to-cost ratio double that of commercially available high-performance elastomers, unlocking potential for broader applications where current materials may fall short.https://doi.org/10.1038/s41467-025-62449-8 |
| spellingShingle | Luping Wang Kaiqiang Zhang Kaiyang Hou Yuguo Xia Xu Wang Bridging small molecule calculations and predictable polymer mechanical properties Nature Communications |
| title | Bridging small molecule calculations and predictable polymer mechanical properties |
| title_full | Bridging small molecule calculations and predictable polymer mechanical properties |
| title_fullStr | Bridging small molecule calculations and predictable polymer mechanical properties |
| title_full_unstemmed | Bridging small molecule calculations and predictable polymer mechanical properties |
| title_short | Bridging small molecule calculations and predictable polymer mechanical properties |
| title_sort | bridging small molecule calculations and predictable polymer mechanical properties |
| url | https://doi.org/10.1038/s41467-025-62449-8 |
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