Modelling the Interaction between Carboxylic Acids and Zinc Oxide: Insight into Degradation of ZnO Pigments.

ABSTRACT: Computational modelling applied to cultural heritage can assist the characterization of painting materials and help to understand their intrinsic and external degradation processes. The degradation of the widely employed zinc oxide (ZnO)-a white pigment mostly used in oil paints-leads to the formation of metal soaps, complexes of Zn ions and long-chain fatty acids coming from the degradation of the oil binder. Being a serious problem affecting the appearance and the structural integrity of many oil paintings, it is relevant to characterize the structure of these complexes and to understand the reaction pathways associated with this degradation process. Density functional theory (DFT) calculations were performed to investigate the adsorption of the acetate and acetic acid on relatively larg

SUBMITTER: Lubani J 

PROVIDER: S-EPMC9181975 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature