Waste from plant cells is a sustainable alternative to fossil fuels in developing polymers
Waste from plant cells is a sustainable alternative to fossil fuels in developing polymers lead image
Aromatic monomers can be used to modify a polymer’s mechanical and thermal properties. Typically, these monomers are obtained by refining and processing crude oil, but lignin – a material found in plant cells – is an environmentally friendly alternative. To better understand its behavior at various temperatures, Huda et al. evaluated various physical properties of lignin from softwood and hardwood using three different water models.
“Currently, lignin is a waste product in the paper and pulp industry, and sometimes used for heating purposes,” said author Neeraj Rai. “Given the importance of aromatic monomers in the polymer industry, active pharmaceutical ingredients and organic electronics, lignin can be an extremely useful feedstock for these materials.”
The researchers compared the results from three simulation models of water, including a three-center rigid model, a three-center point charge flexible model, and a four-center rigid model, on lignin solvation and dynamics at different temperatures, where they used birch trees for the hardwood lignin model and spruce for the softwood.
They discovered that the calculated properties of the lignin are sensitive to the water model used, most noticeably the lignin’s transport properties, where the three-center rigid model significantly overestimates the diffusion of the lignin in the water. Despite the structural dissimilarities between softwood and hardwood lignin, when the same water model was used, the differences in many of their properties were not particularly pronounced.
While the more comprehensive models are expected to be more accurate, they also tend to come at a higher computational cost. The researchers hope their findings can help others to choose the right model to use depending on the experimental properties that need to be reproduced for specific applications.
Source: “Effect of water models on structure and dynamics of lignin in solution,” by Md Masrul Huda, Nusrat Jahan, and Neeraj Rai, AIP Advances (2021). The article can be accessed at https://doi.org/10.1063/5.0047974 .
