Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00566631" target="_blank" >RIV/68378271:_____/22:00566631 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/22:10443286

Výsledek na webu

<a href="https://doi.org/10.1039/d1cp05338h" target="_blank" >https://doi.org/10.1039/d1cp05338h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d1cp05338h" target="_blank" >10.1039/d1cp05338h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice

Popis výsledku v původním jazyce

In the present work, comprehensive broad-band dielectric spectroscopy is combined with specific heat studies and molecular dynamics and Monte Carlo simulations in order to investigate in more detail the collective modes and single-particle excitations of nanoconfined water molecules. From DFT-MD simulations we reconstruct the potential-energy landscape experienced by the H2O molecules. A rich set of anisotropic temperature-dependent excitations is observed in the terahertz frequency range. Their origin is associated with the complex rotational/translational vibrations of confined H2O molecules. A strongly temperature dependent relaxational excitation, observed at radio-microwave frequencies for E||a is analyzed in detail. The temperature dependences of loss-peak frequency and dielectric strength of the excitation together with specific heat data confirm a ferroelectric order–disorder phase transition in the network of H2O dipoles. Additional data are also provided for E||b.

Název v anglickém jazyce

Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice

Popis výsledku anglicky

In the present work, comprehensive broad-band dielectric spectroscopy is combined with specific heat studies and molecular dynamics and Monte Carlo simulations in order to investigate in more detail the collective modes and single-particle excitations of nanoconfined water molecules. From DFT-MD simulations we reconstruct the potential-energy landscape experienced by the H2O molecules. A rich set of anisotropic temperature-dependent excitations is observed in the terahertz frequency range. Their origin is associated with the complex rotational/translational vibrations of confined H2O molecules. A strongly temperature dependent relaxational excitation, observed at radio-microwave frequencies for E||a is analyzed in detail. The temperature dependences of loss-peak frequency and dielectric strength of the excitation together with specific heat data confirm a ferroelectric order–disorder phase transition in the network of H2O dipoles. Additional data are also provided for E||b.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

24

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

6890-6904

Kód UT WoS článku

000765408600001

EID výsledku v databázi Scopus

2-s2.0-85127200454