Artículos de revistas
Electron Collisions With α-d -glucose And Β-d -glucose Monomers
Registro en:
Journal Of Chemical Physics. , v. 132, n. 12, p. - , 2010.
219606
10.1063/1.3369646
2-s2.0-77950386244
Autor
Da Costa R.F.
Bettega M.H.F.
Varella M.T.D.N.
Lima M.A.P.
Institución
Resumen
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 α - and Β-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 α - and Β -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 σ* 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. © 2010 American Institute of Physics. 132 12
Leite, R.C.D., Leal, M.R.L.V., Cortez, L.A.B., Griffin, W.M., Scandiffio, M.I.G., (2009) Energy, 34, p. 655. , ENEYDS 0360-5442,. 10.1016/j.energy.2008.11.001 Amorim, J., Corr̂a, J.A.S., Oliveira, C.A., (2008), Patent No. 018080043419 (10 July)Oliveira, C., Souza Corr̂a, J.A., Gomes, M.P., Sismanoglu, B.N., Amorim, J., (2008) Appl. Phys. Lett., 93, p. 041503. , APPLAB 0003-6951,. 10.1063/1.2967016 Garscadden, A., (1992) Z. Phys. D: At., Mol. Clusters, 24, p. 97. , ZDACE2 0178-7683,. 10.1007/BF01426692 Huo, W.M., Kim, Y.K., (1999) IEEE Trans. Plasma Sci., 27, p. 1225. , ITPSBD 0093-3813,. 10.1109/27.799798 Christophorou, L.G., Olthoff, J.K., (2002) Appl. Surf. Sci., 192, p. 309. , ASUSEE 0169-4332,. 10.1016/S0169-4332(02)00033-8 Boudaffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., Sanche, L., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , See, for example, SCIEAS 0036-8075, () 10.1126/science.287.5458.1658;, Eur. Phys. J. D EPJDF6 1434-6060 35, 367 (2005) 10.1140/epjd/e2005-00206-6;, J. Am. Chem. Soc. JACSAT 0002-7863 125, 4467 (2003) 10.1021/ja029527x;, Phys. Rev. Lett. PRLTAO 0031-9007 93, 068101 (2004) (and references therein). 10.1103/PhysRevLett.93.068101 Mozejko, P., Sanche, L., (2005) Radiat. Phys. Chem., 73, p. 77. , RPCHDM 0969-806X,. 10.1016/j.radphyschem.2004.10.001 König, C., Kopyra, J., Bald, I., Illenberger, E., (2006) Phys. Rev. Lett., 97, p. 018105. , PRLTAO 0031-9007,. 10.1103/PhysRevLett.97.018105 Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 244302. , JCPSA6 0021-9606,. 10.1063/1.2424456 Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 074302. , JCPSA6 0021-9606,. 10.1063/1.2263824 Bouchiha, D., Gorfinkiel, J.D., Caron, L.G., Sanche, L., (2006) J. Phys. B, 39, p. 975. , JPAPEH 0953-4075,. 10.1088/0953-4075/39/4/021 Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) J. Phys. B, 39, p. 255. , JPAPEH 0953-4075,. 10.1088/0953-4075/39/12/L01 Colyer, C.J., Vizcaino, V., Sullivan, J.P., Brunger, M.J., Buckman, S.J., (2007) N. J. Phys., 9, p. 41. , 10.1088/1367-2630/9/2/041 1367-2630 Bettega, M.H.F., Lima, M.A.P., (2007) J. Chem. Phys., 126, p. 194317. , JCPSA6 0021-9606,. 10.1063/1.2739514 Fleig, T., Knecht, S., Hättig, C., (2007) J. Phys. Chem. A, 111, p. 5482. , See, for instance, JPCAFH 1089-5639, () (and references therein). 10.1021/jp0669409 Modelli, A., Burrow, P.W., (2004) J. Phys. Chem. A, 108, p. 5721. , JPCAFH 1089-5639,. 10.1021/jp048759a Sulzer, P., Ptasinska, S., Zappa, F., Mielewska, B., Milosavljevic, A.R., Scheier, P., Märk, T.D., Illenberger, E., (2006) J. Chem. Phys., 125, p. 044304. , JCPSA6 0021-9606,. 10.1063/1.2222370 Gu, J., Xie, Y., Iii, F.S.H., (2005) J. Am. Chem. Soc., 127, p. 1053. , JACSAT 0002-7863,. 10.1021/ja0400990 Berdys, J., Skurski, P., Simons, J., (2004) J. Phys. Chem. B, 108, p. 5800. , JPCBFK 1089-5647,. 10.1021/jp049728i Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2006) Phys. Rev. Lett., 96, p. 213201. , PRLTAO 0031-9007,. 10.1103/PhysRevLett.96.213201 Scheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , JCPSA6 0021-9606,. 10.1063/1.2727460 Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 79, p. 042701. , PLRAAN 1050-2947,. 10.1103/PhysRevA.79.042701 Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 80, p. 046702. , PLRAAN 1050-2947,. 10.1103/PhysRevA.80.046702 Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2009) Phys. Rev. A, 80, p. 046701. , PLRAAN 1050-2947,. 10.1103/PhysRevA.80.046701 Skalick, T., Allan, M., (2004) J. Phys. B, 37, p. 4849. , JPAPEH 0953-4075,. 10.1088/0953-4075/37/24/010 Ibnescu, B.C., May, O., Monney, A., Allan, M., (2007) Phys. Chem. Chem. Phys., 9, p. 3163. , PPCPFQ 1463-9076,. 10.1039/b704656a Takatsuka, K., McKoy, V., Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , PLRAAN 1050-2947, () 10.1103/PhysRevA.24.2473;, Phys. Rev. A PLRAAN 1050-2947 30, 1734 (1984). 10.1103/PhysRevA.30.1734 Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , PLRAAN 1050-2947,. 10.1103/PhysRevA.47.1111 Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2004) J. Phys. B, 37, p. 129. , JPAPEH 0953-4075, () 10.1088/0953-4075/37/6/L03;, J. Phys. B JPAPEH 0953-4075 38, 4363 (2005). 10.1088/0953-4075/38/24/003 Chaudhuri, P., Varella, M.T.D.N., Carvalho, C.R.C., Lima, M.A.P., Chaudhuri, P., Varella, M.T.D.N., Carvalho, C.R.C., Lima, M.A.P., (2004) Nucl. Instrum. Methods Phys. Res. B, 221, p. 69. , NIMBEU 0168-583X, () 10.1016/j.nimb.2004.03.033;, Phys. Rev. A PLRAAN 1050-2947 69, 042703 (2004). 10.1103/PhysRevA.69.042703 Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., (2008) Phys. Rev. A, 77, p. 012717. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.012717 Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347. , JCCHDD 0192-8651,. 10.1002/jcc.540141112 Cramer, C.J., Truhlar, D.G., (1993) J. Am. Chem. Soc., 115, p. 5745. , JACSAT 0002-7863,. 10.1021/ja00066a046 Corchado, J.C., Sánchez, M.L., Aguilar, M.A., (2004) J. Am. Chem. Soc., 126, p. 7311. , JACSAT 0002-7863,. 10.1021/ja0398767 Bachelet, G.B., Hamann, D.R., Schlüter, M., (1982) Phys. Rev. B, 26, p. 4199. , PRBMDO 0163-1829,. 10.1103/PhysRevB.26.4199 Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Ferreira, L.G., (1996) Int. J. Quantum Chem., 60, p. 821. , IJQCB2 0020-7608,. 10.1002/(SICI)1097-461X(1996)60:4<821::AID- QUA4>3.0.CO;2-Z Winstead, C., McKoy, V., Winstead, C., McKoy, V., Bettega, M.H.F., (1998) Phys. Rev. A, 57, p. 3589. , PLRAAN 1050-2947, () 10.1103/PhysRevA.57.3589;, Phys. Rev. A PLRAAN 1050-2947 72, 042721 (2005). 10.1103/PhysRevA.72.042721 Bettega, M.H.F., Winstead, C., McKoy, V., (2006) Phys. Rev. A, 74, p. 022711. , PLRAAN 1050-2947,. 10.1103/PhysRevA.74.022711 Bauschlicher, C.W., (1980) J. Chem. Phys., 72, p. 880. , JCPSA6 0021-9606,. 10.1063/1.439243 Bettega, M.H.F., Da Costa, R.F., Lima, M.A.P., (2008) Phys. Rev. A, 77, p. 052706. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.052706 Khakoo, M.A., Blumer, J., Keane, K., Campbell, C., Silva, H., Lopes, M.C.A., Winstead, C., Bettega, M.H.F., (2008) Phys. Rev. A, 77, p. 042705. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.042705