Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory
Fuente:
arXiv
Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2025
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866909789066362880 |
|---|---|
| author | Phan, Anh D. Que, Ngo T. Duyen, Nguyen T. T. |
| author_facet | Phan, Anh D. Que, Ngo T. Duyen, Nguyen T. T. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_12092 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory Phan, Anh D. Que, Ngo T. Duyen, Nguyen T. T. Soft Condensed Matter Materials Science Statistical Mechanics Chemical Physics Computational Physics 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. |
| title | Predicting Structural Relaxation in Supercooled Small Molecules via Molecular Dynamics Simulations and Microscopic Theory |
| topic | Soft Condensed Matter Materials Science Statistical Mechanics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2509.12092 |