Toward a Better Understanding of the Poly(glycerol sebacate)-Water Interface

Area of Science:

• Polymer Science
• Materials Science
• Computational Chemistry

Background:

• Poly(glycerol sebacate) (PGS) is a biodegradable elastomer with tunable properties.
• Understanding the PGS-water interface is crucial for its application in biomedical fields.
• The degree of esterification significantly influences PGS material characteristics.

Purpose of the Study:

• To elucidate the molecular interactions at the poly(glycerol sebacate) (PGS)-water interface.
• To investigate the impact of the degree of esterification on PGS properties and interfacial behavior.
• To correlate molecular-level simulations with experimental observations.

Main Methods:

• Molecular dynamics simulations were employed to model the PGS-water interface.
• Analysis included density, glass-transition temperature, work of adhesion, and water contact angle calculations.
• Local density profiles and water molecule orientations were examined.

Main Results:

• Density and glass-transition temperature of PGS were found to depend on the degree of esterification.
• Work of adhesion and water contact angle were quantitatively correlated with esterification levels.
• A direct link was established between hydrogen bond network strength and water contact angle changes.

Conclusions:

• The degree of esterification critically controls the PGS-water interfacial properties.
• Simulation results provide a molecular-level understanding of PGS wettability.
• Findings support the rational design of PGS-based materials for specific applications.