Widom Line in Supercritical Water in Terms ...
Document type :
Article dans une revue scientifique
Permalink :
Title :
Widom Line in Supercritical Water in Terms of Changes in Local Structure: Theoretical Perspective
Author(s) :
Shagurin, Artem [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Miannay, Francois-Alexandre [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Kiselev, Michael G. [Auteur]
Russian Academy of Sciences - Ivanovo
Jedlovszky, Pal [Auteur]
Eszterházy Károly Katolikus Egyetem [Eger, Hungary] = Eszterházy Károly University = Université Eszterházy Károly
Affouard, Frédéric [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Idrissi, Nacer [Auteur]
1292|||Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE] (VALID)
Idrissi, Abdenacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Miannay, Francois-Alexandre [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Kiselev, Michael G. [Auteur]
Russian Academy of Sciences - Ivanovo
Jedlovszky, Pal [Auteur]
Eszterházy Károly Katolikus Egyetem [Eger, Hungary] = Eszterházy Károly University = Université Eszterházy Károly
Affouard, Frédéric [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Idrissi, Nacer [Auteur]
1292|||Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE] (VALID)
Idrissi, Abdenacer [Auteur]
Journal title :
The Journal of Physical Chemistry Letters
Abbreviated title :
J. Phys. Chem. Lett.
Volume number :
15
Pages :
5831-5837
Publisher :
American Chemical Society (ACS)
Publication date :
2024-05-24
English keyword(s) :
Color
Critical constants
Molecules
Order
Thermodynamics
Critical constants
Molecules
Order
Thermodynamics
HAL domain(s) :
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Physique [physics]/Matière Condensée [cond-mat]/Matière Molle [cond-mat.soft]
Physique [physics]/Matière Condensée [cond-mat]/Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]
Physique [physics]/Matière Condensée [cond-mat]/Matière Molle [cond-mat.soft]
Physique [physics]/Matière Condensée [cond-mat]/Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]
English abstract : [en]
Performing molecular dynamics simulations with the TIP4P/2005 water model along 9 isobars (from 175 to 375 bar) in the temperature range between 300 and 1100 K, we have found that the loci of the extrema in the rate of ...
Show more >Performing molecular dynamics simulations with the TIP4P/2005 water model along 9 isobars (from 175 to 375 bar) in the temperature range between 300 and 1100 K, we have found that the loci of the extrema in the rate of change of specific structural properties can be used to define purely structure-based Widom lines. We have examined several parameters that describe the local structure of water, such as the tetrahedral arrangement, nearest neighbor distance, local density around the molecules, and the size of the largest dense domain. The last two parameters were determined using the Voronoi polyhedral and density-based spatial clustering of applications with noise methods, respectively. By analyzing the moments of the associated distributions, we show that along a given isobar, the temperature at which we observe a maximum in the fluctuation, the rate of change of the average values, or in the skewness values unambiguously determines the Widom line that is in agreement with the experimentally detected, thermodynamic response function-based ones.Show less >
Show more >Performing molecular dynamics simulations with the TIP4P/2005 water model along 9 isobars (from 175 to 375 bar) in the temperature range between 300 and 1100 K, we have found that the loci of the extrema in the rate of change of specific structural properties can be used to define purely structure-based Widom lines. We have examined several parameters that describe the local structure of water, such as the tetrahedral arrangement, nearest neighbor distance, local density around the molecules, and the size of the largest dense domain. The last two parameters were determined using the Voronoi polyhedral and density-based spatial clustering of applications with noise methods, respectively. By analyzing the moments of the associated distributions, we show that along a given isobar, the temperature at which we observe a maximum in the fluctuation, the rate of change of the average values, or in the skewness values unambiguously determines the Widom line that is in agreement with the experimentally detected, thermodynamic response function-based ones.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Research team(s) :
Matériaux Moléculaires et Thérapeutiques
Submission date :
2024-05-25T11:08:12Z
2024-05-26T15:09:51Z
2024-05-28T13:44:03Z
2024-05-28T14:09:28Z
2024-05-31T08:54:38Z
2024-05-26T15:09:51Z
2024-05-28T13:44:03Z
2024-05-28T14:09:28Z
2024-05-31T08:54:38Z