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Multiscale Prediction of Polymer Relaxation Dynamics via Computational and Data-Driven Methods
Nguyen T. T. Duyen, Ngo T. Que, Anh D. Phan
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theor…
Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory
Anh D. Phan, Ngo T. Que, Nguyen T. T. Duyen
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work,…
Bridging Machine Learning and Glassy Dynamics Theory for Predictive Polymer Modeling
Anh D. Phan, Ngo T. Que, Nguyen T. T. Duyen +3
Understanding and predicting the glassy dynamics of polymers remain fundamental challenges in soft matter physics. While the Elastically Collective Nonlinear Langevin Equation (ECN…