Atomistic origins of biomass recalcitrance in organosolv pretreatment

Sarkar, Daipayan; Santiago, Ian J.; Vermaas, Josh V.

doi:10.1016/j.ces.2023.118587

Atomistic origins of biomass recalcitrance in organosolv pretreatment

Journal Article · Thu Mar 02 23:00:00 EST 2023 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2023.118587· OSTI ID:2419366

Sarkar, Daipayan ^[1]; Santiago, Ian J. ^[2]; Vermaas, Josh V. ^[3]

Michigan State Univ., East Lansing, MI (United States); OSTI
Louisiana State Univ., Baton Rouge, LA (United States)
Michigan State Univ., East Lansing, MI (United States)

Separation of lignocellulosic biomass components for use in sustainable energy and biomaterials applications remains challenging, since biopolymers such as cellulose and hemicellulose carbohydrates and polyaromatic lignin are found in close proximity within the plant secondary cell wall. Organic solvents have been used to pretreat recalcitrant biomass and separate the interacting polymers, solubilizing the lignin fraction for lignin-first valorization approaches. However, no single organosolv pretreatment approach has proven superior for heterogeneous biomass samples. Here we present a complementary atomic view of interactions between biomass components using molecular simulations, specific to lignin and cellulose, resolving mechanistic hypotheses for how lignin-cellulose composition influences separation processes. Further, using lignin-cellulose binding free energy calculated using molecular simulations, we find polar protic solvents such as methanol and ethanol separate lignin from cellulose, irrespective of the charge on the lignin monomer. Aprotic organic solvents (DMSO, THF, 1,4-dioxane) separate uncharged lignin (phenols and monolignols) from cellulose, while charged lignin (cinnamates) prefer binding to cellulose.

View Accepted Manuscript (DOE)

Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-91ER20021

OSTI ID:: 2419366

Alternate ID(s):: OSTI ID: 1961685

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Journal Issue: C Vol. 272; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation Thornburg, Nicholas E.; Ness, Ryan M.; Crowley, Meagan F. Frontiers in Energy Research, Vol. 10 https://doi.org/10.3389/fenrg.2022.841169	journal	March 2022
Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions Crowley, Meagan F.; Sitaraman, Hariswaran; Klinger, Jordan Frontiers in Energy Research, Vol. 10 https://doi.org/10.3389/fenrg.2022.850630	journal	April 2022
The Astropy Project: Building an Open-science Project and Status of the v2.0 Core Package Price-Whelan, A. M.; Sipőcz, B. M.; Günther, H. M. The Astronomical Journal, Vol. 156, Issue 3 https://doi.org/10.3847/1538-3881/aabc4f	journal	August 2018
Simulation Input Data for "Atomic Origins of Biomass Recalcitrance in Organic Solvents" Sarkar, Daipayan; Santiago, Ian J.; Vermaas, Josh V. Zenodo https://doi.org/10.5281/zenodo.7046299	dataset	January 2022

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