Unlocking Enhanced Thermal Conductivity in Polymer Blends by Active Learning

Facing a global energy crisis, efficient thermal energy use is crucial. Polymers, common in thermal applications, usually have low thermal conductivity. Enhancing their intrinsic thermal conductivity through blending polymers offers potential solutions, but challenges persist.
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In this study, we leveraged a combination of high-throughput molecular dynamics (MD) simulations and active learning to discover polymer blends with superior thermal conductivity (TC) compared to their single-component counterparts. This approach enables the generation of high-quality data through standardized simulation workflows for training a predictive model, all while minimizing computational resources needed for simulations. As a result, the process of material optimization and design becomes more efficient and cost-effective, especially in contexts where data acquisition is traditionally resource-intensive.

Our findings also include a detailed statistical analysis of the relationship between TC, the radius of gyration (Rg), and hydrogen bonding utilizing over 300 polymer blend data points. This analysis revealed that enhanced Rg is strongly linked to improved TC through blending, while increases in hydrogen bonding can also indirectly contribute to TC enhancement.

Overall, the methodologies and insights gained from our research have the potential to broaden the scope of polymer informatics to include polymer blends, offering a pathway to the automated design of high-performance materials for thermal transport and beyond.

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Polymers
Physical Sciences > Materials Science > Soft Materials > Polymers
Data Analysis and Big Data
Mathematics and Computing > Statistics > Data Analysis and Big Data
Machine Learning
Mathematics and Computing > Statistics > Statistics and Computing > Machine Learning
Engineering Thermodynamics, Heat and Mass Transfer
Technology and Engineering > Mechanical Engineering > Engineering Thermodynamics, Heat and Mass Transfer
Molecular Dynamics
Physical Sciences > Chemistry > Theoretical Chemistry > Molecular Dynamics
Polymers
Physical Sciences > Chemistry > Materials Chemistry > Polymers

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