Development of a systematic coarse-grained model for poly(caprolactone) in melt

Abstract

Background: This study introduces a systematic coarse-graining approach to model poly(ε-caprolactone) (PCL) in its melt state. The primary goal is to provide a simple and adaptable method for creating computational models of biodegradable polymers, which can then be used to study materials with a wide range of molecular weights and compositions that are relevant to industry. This research addresses the growing need for sustainable materials across various industrial applications. Methods: To study long polymer chains, the L-OPLS force field, an adapted version of the OPLS-AA force field, was used for atomistic simulations. The data from these simulations were first thoroughly checked against existing literature and theoretical predictions to ensure their validity. These validated atomistic configurations then became the foundation for developing the coarse-grained model. Results: The research meticulously measured both the structural and dynamic properties of the PCL at the atomistic and coarse-grained levels. The findings show that the model is successful at accurately reproducing key characteristics across these different levels of resolution. Conclusions: The methodology presented in this work aims to facilitate the development of computational studies that can help optimize the properties of PCL-based materials. By doing so, it has the potential to reduce the environmental and economic impact of developing new sustainable materials.