Programme

P.71 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

Efficient Theoretical Approach for the Structural Relaxation Process of Amorphous Drugs under Various Thermodynamic Conditions

Tran Dinh Cuong (1) and Anh D. Phan (1,2)

(1) Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam; (2) Phenikaa Institute for Advanced Study (PIAS), Phenikaa University, Hanoi 12116, Vietnam

Recently, amorphous drugs have aroused intense interest due to their superior solubility and bioavailability. However, the molecular dynamics in the amorphous state have remained enigmatic. Herein, we develop a simple method to gain insights into the molecular mobility of these pharmaceutical products. Specifically, the structural relaxation process is described as a universal coupling between local and cooperative activated events. On that basis, thermal and compression effects are appropriately taken into account via the volume expansion. This strategy allows us to reproduce available experimental data with a minimal computational cost. Our theoretical findings would be useful for enhancing the physical stability of amorphous materials.

Presenter: Tran Dinh Cuong