Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles

Tao Zou, Nonappa Nonappa, Mohammad Khavani, Maisa Vuorte, Paavo Penttilä, Aleksi Zitting, Juan José Valle-Delgado, Anna Maria Elert, Dorothee Silbernagl, Mikhail Balakshin, Maria Sammalkorpi, Monika Österberg*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Spherical lignin nanoparticles (LNPs) fabricated via nanoprecipitation of dissolved lignin are among the most attractive biomass-derived nanomaterials. Despite various studies exploring the methods to improve the uniformity of LNPs or seeking more application opportunities for LNPs, little attention has been given to the fundamental aspects of the solvent effects on the intrinsic properties of LNPs. In this study, we employed a variety of experimental techniques and molecular dynamics (MD) simulations to investigate the solvent effects on the intrinsic properties of LNPs. The LNPs were prepared from softwood Kraft lignin (SKL) using the binary solvents of aqueous acetone or aqueous tetrahydrofuran (THF) via nanoprecipitation. The internal morphology, porosity, and mechanical properties of the LNPs were analyzed with electron tomography (ET), small-angle X-ray scattering (SAXS), atomic force microscopy (AFM), and intermodulation AFM (ImAFM). We found that aqueous acetone resulted in smaller LNPs with higher uniformity compared to aqueous THF, mainly ascribing to stronger solvent–lignin interactions as suggested by MD simulation results and confirmed with aqueous 1,4-dioxane (DXN) and aqueous dimethyl sulfoxide (DMSO). More importantly, we report that both LNPs were compact particles with relatively homogeneous density distribution and very low porosity in the internal structure. The stiffness of the particles was independent of the size, and the Young’s modulus was in the range of 0.3–4 GPa. Overall, the fundamental understandings of LNPs gained in this study are essential for the design of LNPs with optimal performance in applications.
Original languageEnglish
Pages (from-to)12315-12328
Number of pages14
JournalJournal of Physical Chemistry B
Volume125
Issue number44
Early online date1 Nov 2021
DOIs
Publication statusPublished - 11 Nov 2021
MoE publication typeA1 Journal article-refereed

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