Orientational ordering of water molecules confined in beryl: A theoretical study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00577201" target="_blank" >RIV/68378271:_____/23:00577201 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevB.108.064101" target="_blank" >https://doi.org/10.1103/PhysRevB.108.064101</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.108.064101" target="_blank" >10.1103/PhysRevB.108.064101</a>
Alternative languages
Result language
angličtina
Original language name
Orientational ordering of water molecules confined in beryl: A theoretical study
Original language description
We present an improved model for studying the interactions between dipole moments of water molecules confined in beryl crystals inspired by recent NMR experiments. Our model is based on a local crystal potential with dihexagonal symmetry for the rotations of water dipole moments, leading to deflection from the ab hexagonal crystallographic plane. This potential shape has significant implications for dipole ordering, which is linked to the nonzero projection of the dipole moment on the hexagonal c axis. To reveal the tendency toward equilibrium-ordered states, we used a variational mean-field approximation, Monte Carlo simulations, and quantum tunneling. Our analysis reveals three types of equilibrium-ordered states: a purely planar dipole order with an antiparallel arrangement in the adjacent ab planes, a configuration with deflected dipole moments ordered in antiparallel directions, and a helical structure of the dipoles twisting along the c axis.
Czech name
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA20-01527S" target="_blank" >GA20-01527S: Interactions among water molecules localized in crystals tending to their orientational ordering</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
2469-9950
e-ISSN
2469-9969
Volume of the periodical
108
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
064101
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85167865823