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Study on the Micronutrients and Their Retention in Water and Plants Using Computational Simulation

January 22, 2020


    Sustainable  organic farming is a currently emerging as a key factor in maintaining plant health. To prevent nutrient deficiency, micronutrient chelation through various molecules has been studied since the method provides potential therapeutic treatment for nutrient deficiency in plants. To prevent the development of leaf deformities and malnutrition in the plants and keep the soil stabilizing agents which come in various forms, we studied how the micro organic molecules use their electrostatic charge to create bridges between particles and build a net of particles. A computational analysis using chemical molecular editing software  and  quantum chemistry was performed to model various chelators that are potential candidates for the fertilizers in organic farming.

    The molecules were assessed for polarization, thermodynamic efficiency and activity. An open-source molecular editing program equipped with an auto-optimization feature, which determines the theoretical values of a certain structure’s atomic properties through the Density Functional Theory (DFT) was employed. This software allows users to build virtually any molecule and optimize its geometry according to various force field options. The Auto Optimize Tool was used for each molecules and other derivatives modeled in this project to determine their optimization energy.

    The Universal Force Field (UFF) option was selected for all the derivatives modeled. A timer was also used in each and every trial to record the time it took for the corresponding molecules to be optimized.