Advancing Sustainable Solutions: Exploring United Atom Model for Efficient Molecular Dynamics Simulation of Poly-ethylene Vanillic (PEV) Polymer

Abstract

The development of green polymers is a crucial long-term solution to address the problem of plastic waste. In particular, the bio-based polymer polyethylene vanillic (PEV) has garnered interest due to its comparable mechanical and thermal properties to polyethylene terephthalate (PET), a widely used single-use plastic. Molecular dynamics (MD) simulations are commonly employed to study the molecular structure and dynamic properties of materials, offering cost-effective applications. However, the accuracy of MD simulation results heavily relies on the chosen force field model. The all-atom (AA) force field, while providing insights into molecular interactions, demands significant computational resources, especially for large systems like polymers. This study aimed to employ the united atom (UA) model with revised OPLS-UA force field parameters for the biopolymer PEV, aiming to reduce computational time in dynamic and physical investigations. Consequently, the UA model successfully folded the PEV polymer in a manner resembling the single-chain PEV treated with the AA model, while also predicting a glass transition temperature (Tg) close to the experimental value of 348 K. These findings underscore the potential of the UA model for simulating PEV and its promising implications.