Some Insight into Stability of Amorphous Poly(ethylene glycol) Dimethyl Ether Polymers Based on Molecular Dynamics Simulations.
Poly(ethylene glycol) dimethyl ether (PEGDME) polymers are widely used as drug solid dispersion reagents. They can cause the amorphization of drugs and improve their solubility, stability, and bioavailability. However, the mechanism about why amorphous PEGDME 2000 polymer is highly stable is unclear so far. Molecular dynamics (MD) simulation is a unique key technique to solve it. In the current work, we systematically investigate structure, aggregate state, and thermodynamic and kinetic behaviors during the phase-transition processes of the PEGDME polymers with different polymerization degree in terms of MD simulations. The melting and glass-transition temperatures of the polymers are in good agreement with experimental values. The amorphous PEGDME2000 exhibits high stability, which is consistent with the recent experiment results and can be ascribed to a combination of two factors, that is, a high thermodynamic driving force for amorphization and a relatively low molecular mobility.
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Jinjian
J
Wang
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Yin
Y
Wang
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Xiaolei
X
Zhu
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Xiaohua
X
Lu
configurational entropy; glass transition; melting; molecular mobility; phase transition; polymerization degree; stability