The compatibility of polylactic acid and polybutylene succinate blends by molecular and mesoscopic dynamics
Cheng Ting Lin, Liwu Liu, Yanju Liu, Jinsong Leng
Abstract
The compatibility of polylactic acid (PLA)/polybutylene succinate (PBS) blends was studied by molecular dynamics and mesoscopic dynamics, which is a controversial issue in experiments. Six simulation models of PLA/PBS with different composition ratios (100/0, 90/10, 80/20, 70/30, 60/40, 0/100) were constructed. The radial distribution function, hydrogen bond, free energy density, order parameter and iso-density surface morphology of the PLA/PBS systems were simulated and analyzed. Due to the formation of hydrogen bonds and van der Waals bonds between different elements of PLA chains and PBS chains, the PLA/PBS blends exhibit good compatibility at all composition ratios.
Topics & Concepts
Polylactic acidPolybutylene succinateMesoscopic physicsHydrogen bondCompatibility (geochemistry)Materials scienceMolecular dynamicsChemical engineeringvan der Waals forcePolymer chemistryComposite materialMoleculeChemistryPolymerComputational chemistryOrganic chemistryPhysicsQuantum mechanicsEngineeringbiodegradable polymer synthesis and propertiesMicroplastics and Plastic PollutionPolymer crystallization and properties