Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

Rajbangshi, Juriti; Sener, Canan; Van Lehn, Reid C.

doi:10.1021/acs.jpcb.5c02943

Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

Journal Article · Wed Aug 27 00:00:00 EDT 2025 · The Journal of Physical Chemistry B

DOI:https://doi.org/10.1021/acs.jpcb.5c02943· OSTI ID:2586409

Rajbangshi, Juriti ^[1]; Sener, Canan ^[2]; ^[1]

Univ. of Wisconsin, Madison, WI (United States); Great Lakes Bioenergy Research Center (GLBRC), Madison, WI (United States)
Great Lakes Bioenergy Research Center (GLBRC), Madison, WI (United States); Univ. of Wisconsin, Madison, WI (United States)

Lignin, an essential building block of lignocellulosic biomass, is a potential abundant source of aromatic monomers for the polymer and chemical industry. Reductive catalytic fractionation (RCF) is one promising process that can produce high yields of phenolic monomers and oligomers from lignin under different catalytic conditions. An important choice in optimizing RCF is the selection of solvent; however, detailed insights into solvent effects on lignin behaviors and interactions remain limited. Here, in this work, we perform all-atom molecular dynamics simulations to study the solvation of lignin, solvent-mediated conformational changes, and the interaction of solvated lignin oligomers with model surfaces. We focus on the behavior of an oligomeric lignin model compound in methanol, ethanol, a binary mixture of ethanol and water, and water at both the RCF reaction temperature (473 K) and room temperature. Analysis of structural features of lignin suggests that these three organic solvent systems favorably solvate lignin, resulting in a more extended conformation suitable for catalytic conversion to valuable chemicals. We further introduce model palladium (Pd) and carbon (C) surfaces to understand how solvent choice impacts adsorption onto a representative catalytic surface and support, and to quantify the competition among the reactant and solvent molecules for the surface. Unbiased simulations suggest strong adsorption of lignin on both Pd and C surfaces at 473 K, with notable solvent-mediated differences in adsorption energies. Additionally, our findings indicate that lignin adsorption is promoted by the entropy change resulting from the displacement of solvent molecules from the surface. This study provides a molecular perspective of adsorption of lignin onto varying surfaces, which is a step towards understanding and optimizing the catalytic conversion of lignin into valuable chemicals.

View Accepted Manuscript (DOE)

Research Organization:: Great Lakes Bioenergy Research Center (GLBRC), Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: SC0018409

OSTI ID:: 2586409

Journal Information:: The Journal of Physical Chemistry B, Journal Name: The Journal of Physical Chemistry B Journal Issue: 36 Vol. 129; ISSN 1520-6106; ISSN 1520-5207

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Kraft Lignin Ethanolysis over Zeolites with Different Acidity and Pore Structures for Aromatics Production Baxter, Nathan Cody; Wang, Yuxin; Huang, Huijiang Catalysts, Vol. 11, Issue 2 https://doi.org/10.3390/catal11020270	journal	February 2021

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Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

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