Shape resonance spectra of lignin subunits

Autor:	Alexandra P. P. Natalense, Marco A. P. Lima, Márcio T. do N. Varella, Eliane M. de Oliveira, Márcio H. F. Bettega, Sergio d’A. Sanchez
Rok vydání:	2012
Předmět:	chemistry.chemical_classification Physics Shape resonance Scattering Biomolecule Electron Atomic and Molecular Physics and Optics Dissociation (chemistry) Spectral line chemistry.chemical_compound chemistry Chemical physics Lignin Guaiacol Atomic physics
Zdroj:	Physical Review A. 86
ISSN:	1094-1622 1050-2947
Popis:	We report integral cross sections for elastic electron scattering by the lignin subunits phenol, guaiacol, and $p$-coumaryl alcohol. Our calculations employed the Schwinger multichannel method with pseudopotentials and indicate three to four ${\ensuremath{\pi}}^{*}$ shape resonances for each of these systems, suggesting that low-energy electrons could efficiently transfer energy into the lignin matrix. We also discuss dissociation mechanisms based on the calculated cross sections, available experimental data, virtual orbital analysis, and the knowledge on electron interactions with biomolecules. Our results point out a physical-chemical basis for electron-driven biomass delignification. The latter would be an essential step for efficient biofuel production from lignocellulosic materials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2c4df1578a59bc0632f7d88c2296bc21 https://doi.org/10.1103/physreva.86.020701 Zobrazit plný text záznamu