Surface hydration of polymeric (bio)materials: a molecular dynamics simulation study

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Understanding surface hydration is crucial for polymeric biomaterials.
• Crystalline polymers exhibit diverse surface chemistries and topologies.
• Intermolecular forces govern water-polymer interactions at the nanoscale.

Purpose of the Study:

• To investigate the surface hydration of crystalline polymers at room temperature.
• To analyze the influence of surface chemistry and topology on water molecule distribution.
• To explore the role of thermal motion in surface hydration dynamics.

Main Methods:

• Employed molecular mechanics and molecular dynamics simulations.
• Analyzed the statistical distribution of water molecules relative to surface atoms.
• Examined various crystalline polymers (polyethylene, PVDF, PPA) and their crystal faces.

Main Results:

• Hydrophobic chain arrangements can create surface grooves that trap water molecules.
• The trapping effect is transient and depends on the timescale of observation.
• Thermal motion of surface units can blur nanoscale patterns, affecting water molecule distribution.

Conclusions:

• Surface topography and polymer chain dynamics significantly influence hydration.
• The interplay between surface structure and thermal motion dictates water molecule behavior.
• Findings provide insights into the surface properties of crystalline polymeric materials.