Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00333442" target="_blank" >RIV/61388963:_____/09:00333442 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Stabilizing Capacity of Water Bridges in Nanopore Segments of Humic Substances: A Theoretical Investigation

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Volume of the periodical

113

Issue of the periodical within the volume

37

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000269655800025

EID of the result in the Scopus database

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