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Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation
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SYSNO ASEP 0333442 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation Author(s) Aquino, A. J. A. (AT)
Tunega, D. (AT)
Schaumann, G. E. (AT)
Haberhauer, G. (AT)
Gerzabek, M. H. (AT)
Lischka, Hans (UOCHB-X)Number of authors 6 Source Title Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 113, č. 37 (2009), s. 16468-16475Number of pages 8 s. Language eng - English Country US - United States Keywords humanic substances ; density functional theory ; molecular dynamics simulations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000269655800025 DOI 10.1021/jp9054796 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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