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Type: Artigo de periódico
Title: Electron collisions with alpha-D-glucose and beta-D-glucose monomers
Author: da Costa, RF
Bettega, MHF
Varella, MTD
Lima, MAP
Abstract: The development of new alternative routes for production of second generation ethanol from sugarcane biomass poses a challenge to the scientific community. Current research in this field addresses the use of a plasma-based pretreatment of the lignocellulosic raw material. With the aim to provide a theoretical background for this experimental technique we investigate the role of low-energy electrons from the plasma in the rupture of the matrix of cellulosic chains. In this paper, we report calculated cross sections for elastic scattering of low-energy electrons by the alpha- and beta-D-glucose monomers. The calculations employed the Schwinger multichannel method with pseudopotentials and were carried out at the static-exchange and static-exchange plus polarization levels of approximation. Through the comparison of the results obtained with inclusion of polarization effects we discuss the influence of the different conformations of the hydroxyl group linked to the anomeric carbon on the resonance spectra of these molecules. Resonant structures appearing at different energies for alpha- and beta-glucose at the low-energy regime of impact energies can be understood as a fingerprint of an "isomeric effect" and suggest that distinct fragmentation mechanisms proceeding via sigma(*) shape resonances may become operative depending on the glucose anomer under consideration. For energies above 15 eV the integral elastic cross sections are very similar for both monomers. Differential cross sections for the glucopyranose anomers considered in this work are typically dominated by a strong forward scattering due to the molecules' large electric dipole moments and, for energies close to the resonances' positions, they display particular features at the intermediate angular region, notably a pronounced f-wave scattering pattern, that are probably associated with the presence of those structures.
Subject: molecular configurations
molecular moments
molecule-electron collisions
organic compounds
pseudopotential methods
Country: EUA
Editor: Amer Inst Physics
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 132, n. 12, 2010.
Rights: aberto
Identifier DOI: 10.1063/1.3369646
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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