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A molecular dynamics study of organosolv lignin: a simulation for thermal property analysis

Bert Rodriguez
Department of Materials Science & Engineering, University of Tennessee

This page shows the visualizations of the simulated lignin structure, built utilized a 2D structure acquired from the Automated Topology Builder

Molecular modeling is a widely utilized tool in materials science and engineering , allowing for additional insight into micro- and macro-properties of materials, as well as better understanding structures. Macromolecules, such as lignin, are best analyzed by using forcefield-based methods of molecular dynamics. This does however, sacrifice accuracy for a reduction in computational requirements, making it unreliable for quantifying properties based on electron density function. Nonetheless, forcefield-based molecular modeling has been implemented in the study of both biological molecules and synthetic polymers. This can be implemented into analyzing the different chemical interactions of lignin, with itself as well as additives and plasticizers, quantifying their properties and efficiency, and incorporating such formulations into individual processing research. 1

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1. [1] Lu Zhang, Eugene J. LeBoeuf, A molecular dynamics study of natural organic matter: 1. Lignin, kerogen and soot, Organic Geochemistry, Volume 40, Issue 11, 2009, Pages 1132-1142, ISSN 0146-6380

posted: May 2022.
updated: May 2022.