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Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory
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DOI：10.1016/j.chemphys.2025.112947.png)
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Abstract
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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 (T-g) from stepwise cooling simulations and volume-temperature analysis. These computed T-g 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.
Keywords:
Glass transition
Molecular dynamics
Structural relaxation time
Diffusion constant
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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