From Starch To Highly Valuable Technological Materials: A Computational Approach

Petroleum-derived materials are widely used in various industries due to their flexibility, durability, toughness, and high mechanical tensile strength. However, their lack of biodegradability creates a major environmental disposal problem. There is a growing interest investigating sustainable alternatives, such as biopolymers, which have been proved to be a viable substitute for petroleum-based materials[1, 2]. These materials are attractive due to their biodegradability, low cost, versatility, and compatibility with other materials. Starch-based biopolymers are composed of two polymeric bases: amylose and amylopectin. We propose to investigate mechanical properties such as elasticity modulus, tensile strength and flexibility. We will use Quantum Mechanics (QM) and Molecular Dynamics (MD) [3]. QM simulations, using open source quantum mechanical software,  will be used to analyze the monomeric glucose unit (C6H12O6), employing ab initio Hartree-Fock (RHF) and Density Functional Theory (DFT) with appropriate basis sets, to gain insight into their electronic structure, molecular geometry, energies, and vibrational features[4]. In addition, MD simulations will be performed to understand the mechanical characteristics of the biopolymers. Amylose and amylopectin chains were modeled using different force fields (FF) and statistical ensembles to carry on the system to an equilibrium state  to proceed with the analysis of the trajectories and to compare with experimental reports [5,6]. Our work is developed using High Performance Computing resources provided by INKARI (UNSA-Perú) and GUANE (UIS-Colombia).