Investigating with molecular dynamics, self-assembly of enantiomeric forms of PLA/functionalized-PLA in different solvent conditions

Abstract

Poly-lactic acid is a versatile biopolymer with excellent mechanical and biological properties, making it suitable for various industrial applications. Enantiomeric forms of PLA can self-assemble into macromolecular nanoparticles with tunable functionalities, further enhancing their potential applications. In this study, the solvated behavior of single and multiple chains of enantiomeric forms of native and functionalized PLA chains in different solvents is investigated via MD simulations to understand the molecular level interactions between them. Self-assembled polymeric structures are analyzed based on the evaluation of their radius of gyration and solvent accessible surface area. Molecular interactions between PLA-PLA and PLA-solvent are explored by examining the number of inter-molecular h-bonds, radial distribution functions and PLA-solvent vdW/coulombic interactions. Outcomes provide insights into the comparative stability of PLA enantiomeric forms in different solvents, the role of solvents in self-assembly, the anticipated impact of functionalization on the self-assembly process and the favorability of stereocomplexation in different solvents.