6 papers
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…
Machine Learning-Integrated Modeling of Thermal Properties and Relaxation Dynamics in Metallic Glasses
Ngo T. Que, Anh D. Phan, Truyen Tran +3
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting…
A Multiscale Approach to Structural Relaxation and Diffusion in Metallic Glasses
Anh D. Phan, Do T. Nga, Ngo T. Que +3
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a…
Toward a Better Understanding of the Photothermal Heating of High-Entropy-Alloy Nanoparticles
Ngo T. Que, Do T. Nga, Anh D. Phan +1
We present a theoretical approach, for the first time, to investigate optical and photothermal properties of high-entropy alloy nanoparticles with a focus on FeCoNi-based alloys. W…