caa a22 4500 605510644 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2553-5 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2553-5 Computational studies of water and carbon dioxide interactions with cellobiose [Elektronische Daten] [Faranak Bazooyar, Martin Bohlén, Kim Bolton] B3LYP/6-311++G** with dispersion correction (DFT-D) was used to study local and global minimum energy structures of water (H2O) or carbon dioxide (CO2) bonding with a pair of cellobiose molecules. The calculations showed that neither the H2O nor the CO2 prefer to be between the cellobiose molecules, and that the minimum energy structures occur when these molecules bond to the outer surface of the cellobiose pair. The calculations also showed that the low energy structures have a larger number of inter-cellobiose hydrogen bonds than the high energy structures. These results indicate that penetration of H2O or CO2 between adjacent cellobiose pairs, which would assist steam or supercritical CO2 (SC-CO2) explosion of cellulose, is not energetically favored. Comparison of the energies obtained with DFT-D and DFT (the same method but without dispersion correction) show that both hydrogen bonds and van der Waals interactions play an important role in cellobiose-cellobiose interactions. Springer-Verlag Berlin Heidelberg, 2015 Cellobiose nationallicence CO2 nationallicence DFT nationallicence Dispersion correction nationallicence H2O nationallicence Bazooyar Faranak School of Engineering, University of Borås, 501 90, Borås, Sweden aut Bohlén Martin School of Engineering, University of Borås, 501 90, Borås, Sweden aut Bolton Kim School of Engineering, University of Borås, 501 90, Borås, Sweden aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2553-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2553-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bazooyar Faranak School of Engineering, University of Borås, 501 90, Borås, Sweden aut NATIONALLICENCE 700 1- Bohlén Martin School of Engineering, University of Borås, 501 90, Borås, Sweden aut NATIONALLICENCE 700 1- Bolton Kim School of Engineering, University of Borås, 501 90, Borås, Sweden aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894