Orientational ordering of water molecules confined in beryl: A theoretical study

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Orientational ordering of water molecules confined in beryl: A theoretical study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Orientational ordering of water molecules confined in beryl: A theoretical study

Popis výsledku anglicky

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.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA20-01527S" target="_blank" >GA20-01527S: Vzájemné interakce molekul vody lokalizovaných v krystalech směřující k jejich orientačnímu uspořádání</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

108

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

064101

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85167865823