First-Principles Model to Evaluate Quantitatively the Long-Life Behavior of Cellulose Acetate Polymers.

ABSTRACT: A deep understanding of the degradation of cellulose diacetate (CDA) polymer is crucial in finding the appropriate long-term stability solution. This work presents an investigation of the reaction mechanism of hydrolysis using electronic density functional theory calculations with the B3LYP/6-31++G** level of theory to determine the energetics of the degradation reactions. This information was coupled with the transition-state theory to establish the kinetics of degradation for both the acid-catalyzed and noncatalyzed degradation pathways. In this model, the dependence on water concentration of the polymer as a function of pH and the evaporation of acetic acid from the polymer is explicitly accounted for. For the latter, the dependence of the concentration of acetic acid inside the films w

SUBMITTER: Al Mohtar A 

PROVIDER: S-EPMC8014918 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature