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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000269655800025

EID výsledku v databázi Scopus

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