ArticleScientific reports2021
Higher-order structure of polymer melt described by persistent homology.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- A Review of Topological Data Analysis and Topological Deep Learning in Molecular Sciences.Journal of chemical information and modeling · 2025Review
- Dynamic Correlation Analysis between Stress-Strain Curve and Polymer Film Structure Using Persistent Homology.Journal of chemical theory and computation · 2024Article
- Data-Driven Identification and Analysis of the Glass Transition in Polymer Melts.ACS macro letters · 2023Article
- Coexistence of vitreous and crystalline phases of HProceedings of the National Academy of Sciences of the United States of America · 2022Article
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Authors and funding
4 authors.
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Abstract
The optimal method of the polymer Materials Informatics (MI) has not been developed because the amorphous nature of the higher-order structure affects these properties. We have now tried to develop the polymer MI's descriptor of the higher-order structure using persistent homology as the topological method. We have experimentally studied the influence of the MD simulation cell size as the higher-order structure of the polymer on its electrical properties important for a soft material sensor or actuator device. The all-atom MD simulation of the polymer has been calculated and the obtained atomic coordinate has been analyzed by the persistent homology. The change in the higher-order structure by different cell size simulations affects the dielectric constant, although these changes are not described by a radial distribution function (RDF). On the other hand, using the 2nd order persistent diagram (PD), it was found that when the cell size is small, the island-shaped distribution become smoother as the cell size increased. There is the same tendency for the condition of change in the monomer ratio, the polymer chain length or temperature. As a result, the persistent homology may express the higher-order structure generated by the MD simulation as a descriptor of the polymer MI.
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