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This is a Quantitative Study study.

October 13, 2025Open Access

Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory

APAnh D. PhanPhenikaa University NQNgo T. QuePhenikaa University NDNguyen T. T. DuyenPhenikaa University

Key Points

The method estimates glass transition temperatures to understand molecular glassy dynamics effectively, improving predictions.
Simulation results closely match prior experimental data, validating the theoretical framework used in this study.
Molecular dynamics simulations provide a predictive route for characterizing structural relaxation in small organic glass-formers.
This approach aids in understanding the behaviors of small molecules relevant to areas like pharmaceuticals and food preservation.

Abstract

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, we present a theoretical framework that combines molecular dynamics simulations and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the structural relaxation behavior of small organic glass-formers. By using propanol, glucose, fructose, and trehalose as model systems, we estimate the glass transition temperature (Tg) from stepwise cooling simulations and volume-temperature analysis. These computed Tg values are then inserted into the ECNLE theory to calculate temperature-dependent relaxation times and diffusion coefficients. Numerical results agree well with experimental data in prior works. This approach provides a predictive and experimentally-independent route for characterizing glassy dynamics in molecular materials.

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