Transferable MARTINI Model of Poly(ethylene Oxide).

Area of Science:

• Materials Science
• Computational Chemistry
• Polymer Science

Background:

• Previous MARTINI models for poly(ethylene oxide) (PEO) exhibited limitations in transferability.
• Accurate molecular modeling of PEO is crucial for understanding its behavior in diverse chemical environments.

Purpose of the Study:

• To develop a new, highly transferable MARTINI model for poly(ethylene oxide) (PEO).
• To address the deficiencies of existing PEO models in molecular simulations.

Main Methods:

• Parametrization based on free energies of transfer for a PEO dimer, radius of gyration in water, and atomistic simulation data.
• Validation across five distinct application areas including phase behavior, chain dimensions, lipid bilayers, surfactants, and block copolymers.

Main Results:

• The new PEO model demonstrates accurate densities and phase behavior for oligomers in water.
• It accurately reproduces experimental chain dimensions in water, diglyme, and benzene for a wide range of molecular weights.
• The model qualitatively captures structural features of PEGylated lipid bilayers and the phase behavior of PEO-based nonionic surfactants.

Conclusions:

• The developed MARTINI PEO model significantly outperforms previous versions.
• The model exhibits a high degree of transferability, making it suitable for diverse applications.
• This advancement facilitates more reliable simulations of PEO-containing systems.