Theoretical and computational study of tannin adsorption on wood surface particularly on ꞵ-cellulose

This theoretical study investigates the adsorption of eco-friendly tannins on cellulose surfaces as a means to develop sustainable wood adhesives with reduced formaldehyde emissions. Conceptual density functional theory calculations reveal the global and local chemical reactivity parameters governing the interaction between tannins and wood substrates. Monte Carlo simulations explore the configuration space of substrate adsorbate, while molecular dynamics simulations elucidate the binding strength and stability of tannins. The results demonstrate that tannins adsorb parallel to the cellulose surface, driven by donor-acceptor interactions. The adsorption energy calculations reveal spontaneous adsorption, with prodelphinidin exhibiting the strongest adsorption energy. This research provides valuable insights into the adsorption behavior of tannins and contributes to the development of eco-friendly wood adhesives that mitigate formaldehyde emissions.