CHARACTERIZATION OF STARCH-BASED BIOPLASTICS (AMYLOSE/AMYLOPECTIN) AS AN ALTERNATIVE TO NON-RENEWABLE MATERIALS THROUGH MD AND MQ SIMULATIONS.

• Main Authors: Lara, Maria J, Combariza, Aldo F, Fuentes, Angel M
• Format: Conference Object
• Language: unknown
• Published: Zenodo 2023
• Subjects: Orca
• Online Access: https://doi.org/10.5281/zenodo.10034696

Petroleum-derived materials are 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. The growing interest in investigating sustainable alternatives, such as biopolymers, which have proven to be a viable substitute for petroleum-based materials. These are attractive because of their biodegradability, versatility and compatibility with other materials. Starch-based biopolymers are composed of two polymers: amylose and amylopectin. We propose to investigate mechanical properties such as Young's modulus, tensile strength and flexibility. Using Quantum Mechanics (QM) and Molecular Dynamics (MD). MC calculations were performed on the monomer (glucose) using Density Functional Theory (DFT) with ORCA software, with the B3LYP/M06-2X functional up to the cc_PVDZ basis set. Calculations are being performed for geometrical optimization and vibrational frequency, comparing with force function parameters in generic fields. Molecular Dynamics is performed with free software and trajectories are analyzed to predict mechanical properties.