Computational Study of Nutrient Release through Smart Micro and Nanogels for Agricultural Purposes

Abstract

As pointed out by the JP2 project entitled "A Sustainable Release of Nutrients by Smart Micro- and Nanogels based on Polyetheramines-Bisepoxide for Agriculture Purposes" (FAPESP Process No. 2021/06552-1), there is significant relevance in developing micro and nanogels (from commercially available reagents) based on aliphatic polyetheramines and bisepoxide for agricultural purposes. In particular, the use of these gels for controlled release of micronutrients to improve seed germination or as foliar applications is unprecedented in the literature. Thus, the present project aims to: i) elucidate the parameters governing the formation of smart micro and nanogels; ii) determine the mechanism of chemical bonding between the polymeric material and water and/or nutrient molecules; and iii) propose structural modifications in the molecules present in the polymeric gels aiming for a more precise control of water molecule diffusion and nutrient release to plants. To achieve these objectives, molecular dynamics simulations will be performed to evaluate the main parameters associated with polymer formation. Selected structures from the molecular dynamics simulations will undergo DFT calculations to analyze the nature of the bonds in the polymer unit....H2O/nutrient. It is expected that the results obtained in this project will contribute to determining the main characteristics related to these materials, and they can be used as a basis for the development of increasingly efficient structures. It is worth noting that this study is unprecedented in the literature and will contribute to the advancement of applications of these polymeric gels in agronomic science. (AU)