ArticleACS macro letters2023
Data-Driven Identification and Analysis of the Glass Transition in Polymer Melts.
Article in ACS macro letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation.Journal of chemical theory and computation · 2025Article
- Dynamic Correlation Analysis between Stress-Strain Curve and Polymer Film Structure Using Persistent Homology.Journal of chemical theory and computation · 2024Article
- How to Determine Glass Transition Temperature of Polymer Electrolytes from Molecular Dynamics Simulations.The journal of physical chemistry. B · 2024Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Understanding the nature of glass transition, as well as the precise estimation of the glass transition temperature for polymeric materials, remains open questions in both experimental and theoretical polymer sciences. We propose a data-driven approach, which utilizes the high-resolution details accessible through the molecular dynamics simulation and considers the structural information on individual chains. It clearly identifies the glass transition temperature of polymer melts of weakly semiflexible chains. By combining principal component analysis and clustering, we identify the glass transition temperature in the asymptotic limit even from relatively short time trajectories, which just reach into the Rouse-like monomer displacement regime. We demonstrate that fluctuations captured by the principal component analysis reflect the change in a chain's behavior: from conformational rearrangement above to small fluctuations below the glass transition temperature. Our approach is straightforward to apply and should be applicable to other polymeric glass-forming liquids.
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Registered trials
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