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Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films

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Abstract

Density functional theory and molecular dynamic simulations were used to understand the microscopic-level interactions of pectin-based thin films with moisture (H2O), carbon dioxide (CO2), and oxygen (O2). Galacturonic acid (GA), which forms ~65% of the smooth region of pectin polymer, was chosen for the current study. The electrostatic potential and Fukui function maps indicate that oxygen atoms of –OH groups of GA are the most reactive sites for electrophilic attack and hydrogen atoms on the carboxylic group (–COOH) are the reactive sites for nucleophilic attack. The GA molecule has shown strong interaction via hydrogen bonding with H2O (E= ~ 40 kJ/mol) followed by CO2 (E = ~ −13 kJ/mol). Nucleophilic O2 showed insignificant interaction with GA. Surface interaction, adsorption, and diffusion of sorbate molecules on the GA film followed the order of H2O >CO2 > O2. Molecular interaction studies provided atomistic insights into the weak moisture and high gas barrier properties of pectin films.

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The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study.

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Acknowledgements

The authors acknowledge Shiv Nadar University and SNU-Dassault Systems Centre of Excellence (SDC), India, for providing the Biovia Material Studio software and also the computational resources.

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  1. Department of Chemical Engineering, Shiv Nadar University, Gautam Buddha Nagar, 201314, India

    Yamini Sudha Sistla & Shumyla Mehraj

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  1. Yamini Sudha Sistla
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Shumyla Mehraj is a PhD student under Dr. Yamini Sudha Sistla. The submitted work and article are a combined effort from both the authors.

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Correspondence to Yamini Sudha Sistla.

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Sistla, Y.S., Mehraj, S. Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films. J Mol Model 28, 83 (2022). https://doi.org/10.1007/s00894-022-05069-z

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