Creating new and efficient bioplastics will reduce how much waste is polluting the environment. A mixture of chitosan (glucosamine) from shrimp shells and a glycerol plasticizer can make a new environmental friendly bioplastic. However, the molecular interactions between glucosamine and glycerol are not well understood. Therefore, we use computational chemistry to better understand the molecular interactions between the two. We employ a genetic algorithm in the OGOLEM software to calculate all possible low-energy structures formed between glucosamine and glycerol. Using a genetic algorithm helps ensure that we examined a wide variety of structures. Considering the genetic algorithm requires many calculations, a computationally inexpensive, semi-empirical method, PM7, was utilized for calculating the energies. These geometries were then sieved through DFT optimizations to increase the accuracy of the results. The structures are initially filtered with M06-2x/6-31+G(d). The final structures are calculated with M06-2x/6-311+G(2d,p). Different ratios of glucosamine and glycerol were used in this process and the lowest energy structures are compared to experimental results. Based on the data collected so far, the positive charge on the amine group in glucosamine is the dominant factor in all interactions.

Analyzing the interactions between glucosamine and glycerol

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