A statistical study of heterogeneous nucleation of ice by molecular dynamics

We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest wer...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Bermúdez Di Lorenzo, Aleida Josefina, Carignano, Marcelo Andrés, Pereyra, Rodolfo Guillermo
Formato: article
Lenguaje:Inglés
Publicado: 2022
Materias:
Heterogeneous nucleation
Molecular dynamics
Ice
Acceso en línea:http://hdl.handle.net/11086/27251
https://doi.org/10.1016/j.cplett.2015.06.032
https://doi.org/10.1016/j.cplett.2015.06.032
Aporte de:
Repositorio Digital Universitario (UNC) de Universidad Nacional de Córdoba
id I10-R141-11086-27251
record_format dspace
institution Universidad Nacional de Córdoba
institution_str I-10
repository_str R-141
collection Repositorio Digital Universitario (UNC)
language Inglés
topic Heterogeneous nucleation
Molecular dynamics
Ice
spellingShingle Heterogeneous nucleation
Molecular dynamics
Ice
Bermúdez Di Lorenzo, Aleida Josefina
Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
A statistical study of heterogeneous nucleation of ice by molecular dynamics
topic_facet Heterogeneous nucleation
Molecular dynamics
Ice
description We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.
format article
author Bermúdez Di Lorenzo, Aleida Josefina
Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
author_facet Bermúdez Di Lorenzo, Aleida Josefina
Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
author_sort Bermúdez Di Lorenzo, Aleida Josefina
title A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_short A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_full A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_fullStr A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_full_unstemmed A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_sort statistical study of heterogeneous nucleation of ice by molecular dynamics
publishDate 2022
url http://hdl.handle.net/11086/27251
https://doi.org/10.1016/j.cplett.2015.06.032
https://doi.org/10.1016/j.cplett.2015.06.032
work_keys_str_mv AT bermudezdilorenzoaleidajosefina astatisticalstudyofheterogeneousnucleationoficebymoleculardynamics
AT carignanomarceloandres astatisticalstudyofheterogeneousnucleationoficebymoleculardynamics
AT pereyrarodolfoguillermo astatisticalstudyofheterogeneousnucleationoficebymoleculardynamics
AT bermudezdilorenzoaleidajosefina statisticalstudyofheterogeneousnucleationoficebymoleculardynamics
AT carignanomarceloandres statisticalstudyofheterogeneousnucleationoficebymoleculardynamics
AT pereyrarodolfoguillermo statisticalstudyofheterogeneousnucleationoficebymoleculardynamics
bdutipo_str Repositorios
_version_ 1764820391538196481

Ejemplares similares