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Monitoring the Effects of Illumination on the Structure of Conjugated Polymer Gels Using Neutron Scattering
Published on: December 21, 2017
Predicting the glass transition temperature of conjugated polymers via cheminformatics from monomer structures
Amirhadi Alesadi1, Zhaofan Li2, Amara Arshad3
1Department of Civil, Construction and Environmental Engineering, North Dakota State University, Fargo, ND 58108, USA.
Abstract:
We present a cheminformatics model for predicting the glass-transition temperature (Tg) of conjugated polymers using four interpretable molecular descriptors. The model achieves high predictive accuracy (R2 ≈ 0.85), and molecular dynamics simulations validate the descriptor-Tg relationships. This integrated framework enables rational design of conjugated polymers with tailored glass-transition properties.
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