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Issue 69, 2019
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Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study

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Abstract

Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and collective molecular rearrangement beyond the first coordination shell. The coupling between local and non-local dynamics behaves distinctly in different substances. Theoretical calculations for the structural relaxation time, glass transition temperature, and dynamic fragility are carried out over twenty-two amorphous drugs and polymers. Numerical results have a quantitatively good accordance with experimental data and the extracted physical quantities using the Vogel–Fulcher–Tammann fit function and machine learning. The machine learning method reveals the linear relation between the glass transition temperature and the melting point, which is a key factor for pharmaceutical solubility. Our predictive approaches are reliable tools for developing drug formulations.

Graphical abstract: Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study

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Article information


Submitted
15 Oct 2019
Accepted
26 Nov 2019
First published
04 Dec 2019

This article is Open Access

RSC Adv., 2019,9, 40214-40221
Article type
Paper

Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study

A. D. Phan, K. Wakabayashi, M. Paluch and V. D. Lam, RSC Adv., 2019, 9, 40214
DOI: 10.1039/C9RA08441J

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