Investigation of Lignin Solubilization Using Quantum Chemical Calculations in Constrained Media

Authors

Leo Sanzone

Files

Description

Lignin is a common, yet complex polymer found in a majority of vascular plants. The polymer can easily be functionalized, and it is a readily available and renewable source of carbon-based material without a petrol source. There are various methods to allow for the dissolution of lignin, one of which involves the use of H₂O and CO₂ in supercritical conditions. This particular solution bends the normal solvation rules and allows for multiple instances of H-bonding interactions.

By using Density Functional theory, this study aims to identify the molecular interactions of guaiacol (the most basic fragment of lignin) and a solution of H₂O and CO₂ at supercritical conditions. Said solution placing both molecules into an excited state, resulting in the warping of their base geometries and solvent interactions. By identifying these interactions we can then apply this knowledge to more advanced fragments of lignin, allowing us to fully understand this solvation.

Advisor: Mark Hoffmann

Publication Date

5-2-2024

Document Type

Poster

City

Grand Forks, ND

Keywords

Lignin, Density Functional Theory, Soubilization

Disciplines

Chemistry

Comments

Presented at the Spring 2024 UNDergraduate Showcase in Grand Forks, ND, May 2, 2024.

Recommended Citation

Sanzone, Leo, "Investigation of Lignin Solubilization Using Quantum Chemical Calculations in Constrained Media" (2024). Arts & Sciences Undergraduate Showcase. 16.
https://commons.und.edu/as-showcase/16