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Cellular Automaton Simulation for Degradation of Poly Lactic Acid with Acceleratable Reaction-Diffusion Model
1School of Materials Science and Engineering and Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, China.
ACS Biomaterials Science & Engineering
|January 6, 2021
Summary
This study introduces a cellular automaton model to simulate poly lactic acid (PLA) degradation, accurately predicting molecular weight and mass changes. The model reveals how factors like reaction rate and diffusion influence PLA
Area of Science:
- Polymer Science
- Materials Science
- Computational Chemistry
Background:
- Biodegradability is a key feature of poly lactic acid (PLA).
- Existing reaction-diffusion models simulate PLA degradation.
- Advanced simulation methods are needed for detailed analysis.
Purpose of the Study:
- To develop and validate a cellular automaton (CA) model for simulating PLA degradation.
- To investigate the influence of various parameters on PLA hydrolysis and autocatalysis.
- To classify PLA molecular weight change curves based on degradation factors.
Main Methods:
- Application of a cellular automaton (CA) algorithm.
- Integration with an acceleratable reaction-diffusion model.
- Incorporation of coarse-grained kinetic Monte Carlo method for simulation.
Main Results:
- The CA model accurately simulates simultaneous changes in molecular weight and mass loss.
- Comprehensive analysis of hydrolysis mode, reaction rate, diffusion, device size, and pore structure effects.
- A novel classification of molecular weight change curves (Type I indicating strong autocatalysis) was established.
Conclusions:
- The developed CA model accurately predicts PLA degradation behavior.
- Factors like high reaction rate, low diffusion, large device size, and low porosity promote autocatalysis.
- The study provides insights into controlling PLA biodegradability through parameter manipulation.
