Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39912861" target="_blank" >RIV/00216275:25310/18:39912861 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/18:00484581 RIV/00216208:11320/18:10384585
Result on the web
<a href="https://link.springer.com/content/pdf/10.1007%2Fs00894-017-3549-8.pdf" target="_blank" >https://link.springer.com/content/pdf/10.1007%2Fs00894-017-3549-8.pdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-017-3549-8" target="_blank" >10.1007/s00894-017-3549-8</a>
Alternative languages
Result language
angličtina
Original language name
Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods
Original language description
Classical molecular simulation methods were used for a detailed structural description of zirconium 4-sulfophenylphosphonate and zirconium phenylphosphonate 4-sulfophenylphosphonates with general formula Zr(HO3SC6H4PO3)(x)(C6H5PO3)(2-x)center dot yH(2)O (x = 0.7-2; y = 0 or 2). First, models describing the structure of zirconium 4-sulfophenylphosphonate (x = 2) were calculated for the hydrated (y = 2) and dehydrated (y = 0) compounds. Subsequently, models for two mixed zirconium phenylphosphonate 4-sulfophenylphosphonates (x = 1.3 and 0.7) were calculated. Optimized models suggest that the presence of water molecules between sulfo groups creates a water-sulfonate layer with a system of hydrogen bonds. We suppose that this arrangement is the reason for a higher proton conductivity of the hydrated samples compared to dehydrated samples. When the water molecules are removed, a small decrease in the basal spacing (around 0.06 angstrom) is observed. This behavior is confirmed by the simulated models, where no significant changes in the structure on dehydration were observed except the absence of the water molecules and a lower number of hydrogen bonds between two adjacent sulfonate sheets. Due to the good crystallinity of the samples and the presence of sharp non-basal peaks in their X-ray diffraction patterns, Miller indices of the non-basal peaks in the diffraction patterns calculated from the models can be compared with those found in the experimental data. This allowed us to precisely describe for example (15 5-2) planes, from which mutual distances of the phenyl rings were determined to be 2.62 angstrom.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
—
Volume of the periodical
24
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
"10-1"-"10-12"
UT code for WoS article
000422667900027
EID of the result in the Scopus database
2-s2.0-85037740079