Shape resonance spectra of lignin subunits
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
05/11/2013
05/11/2013
2012
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| Resumo |
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 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. Brazilian agency FAPESP Brazilian agency FAPESP Brazilian agency CNPq Brazilian agency CNPq Brazilian agency Fundacao Araucaria Brazilian agency Fundacao Araucaria CNPq/NSF Cooperative Research Program CNPq/NSF Cooperative Research Program FAPESP Bioenergy Program FAPESP Bioenergy Program [BIOEN 08/58034-0] |
| Identificador |
PHYSICAL REVIEW A, COLLEGE PK, v. 86, n. 2, supl. 1, Part 3, pp. 2332-2336, AUG 20, 2012 1050-2947 http://www.producao.usp.br/handle/BDPI/41213 10.1103/PhysRevA.86.020701 |
| Idioma(s) |
eng |
| Publicador |
AMER PHYSICAL SOC COLLEGE PK |
| Relação |
PHYSICAL REVIEW A |
| Direitos |
openAccess Copyright AMER PHYSICAL SOC |
| Palavras-Chave | #DISSOCIATIVE ELECTRON-ATTACHMENT #STRAND BREAKS #DNA #CHEMICALS #ETHANOL #BIOMASS #DAMAGE #OPTICS #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
