Počet záznamů: 1
Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation
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SYSNO ASEP 0333442 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation Tvůrce(i) Aquino, A. J. A. (AT)
Tunega, D. (AT)
Schaumann, G. E. (AT)
Haberhauer, G. (AT)
Gerzabek, M. H. (AT)
Lischka, Hans (UOCHB-X)Celkový počet autorů 6 Zdroj.dok. Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 113, č. 37 (2009), s. 16468-16475Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova humanic substances ; density functional theory ; molecular dynamics simulations Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000269655800025 DOI 10.1021/jp9054796 Anotace Molecular simulations using density functional theory (DFT/PBE and DFT/tight-binding (DFTB)) have been performed to study wetting processes of model nanopore segments in humic substances (HS). A complex of two poly trimers (TC) arranged in parallel alignment was used to provide the structural example for supramolecular contact of two HS chains by means of hydrogen bonds. Geometry optimizations and molecular dynamics simulations were used to investigate the hydrogen-bonded structures formed and to compute their energetic stabilities. At shorter distance between the two oligomer chains an outer solvation was most stable. However, with increasing distance of the two TC the water molecules penetrated into the inside of the created free space, krepiny the two chains together by means of a hydrogen-bonded network. The present model strongly supports the hypothesized bridging function of water molecules in HS provided a local distribution of appropriate functional groups is available. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2010
Počet záznamů: 1