Atomistic modeling of water diffusion in hydrolytic biomaterials

Area of Science:

• Biomaterials Science
• Computational Chemistry
• Polymer Science

Background:

• Hydrolytically degrading biomaterials are promising for drug delivery.
• Predicting degradation and drug diffusion is experimentally challenging.
• Atomistic modeling offers insights into biomaterial properties.

Purpose of the Study:

• To investigate water diffusion in degrading poly(lactic acid) (PLA) using atomistic modeling.
• To understand the influence of swelling and degradation on water diffusivity.
• To inform the design of advanced drug delivery systems.

Main Methods:

• Atomistic-based simulation approach.
• Modeling bulk poly(lactic acid) (PLA) under varying hydration and degradation states.
• Calculating water diffusion coefficients.

Main Results:

• Water diffusion coefficient was determined for different swelling states (dry to fully hydrated).
• Water diffusivity is significantly influenced by the matrix swelling degree.
• The degradation state had minimal impact on water diffusivity.

Conclusions:

• Atomistic modeling provides crucial data on water diffusivity in degrading PLA.
• Swelling degree is the primary factor affecting water diffusion.
• This approach aids in predicting degradation pathways and designing tunable drug delivery systems.