Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Chemistry

Background:

• Calculating the work of adhesion is crucial for understanding liquid-solid interactions.
• Existing methods may face challenges in efficiency and accuracy, especially for complex interfaces like polymer-grafted surfaces.

Purpose of the Study:

• To propose an efficient and accurate molecular simulation method for calculating the work of adhesion.
• To investigate the effect of polymer density on the adhesion between a liquid and a polymer-grafted solid surface.

Main Methods:

• Developed a novel method using molecular simulations to calculate the work of adhesion.
• Introduced spherically symmetric potentials to efficiently separate liquid molecules from the substrate.
• Implemented parameter updates to suppress gradient variations and maintain numerical accuracy.

Main Results:

• The method was successfully applied to the water-poly(ethylene oxide) (PEO)-gold interface.
• Work of adhesion was found to be greater at intermediate PEO densities.
• The simulation approach demonstrated enhanced efficiency and accuracy.

Conclusions:

• The proposed molecular simulation method provides an effective way to compute work of adhesion.
• Polymer density significantly influences the adhesion properties at liquid-solid interfaces.
• This work offers insights into designing surfaces with tailored adhesive properties.