UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS

Detalhes bibliográficos
Autor(a) principal: Silva, Priscila Alves da
Data de Publicação: 2023
Outros Autores: Oliveira, Sergio Pilling Guapyassu de, Amarim, Rodrigo Garcia
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Revista UniVap (online)
Texto Completo: https://revista.univap.br/index.php/revistaunivap/article/view/4415
Resumo: Astrophysical ices (formed by water, among other molecules) act as a catalyst and a reservoir of carbonaceous species, both of which have major implications for astrobiology. In this work, we studied the formation of astrophysical ice nanostructures found in the interstellar medium, having a sheet of graphene as a catalyst substrate, using the classical molecular dynamics technique to model these astrophysical environments. For this, two systems were designed: the first composed of graphene and  and the second composed of graphene,  and . Initially, a simulation box was built where the area was delimited by graphene whose height varied from 4, 6, 8 and 10 nm. The molecules were evenly distributed throughout the box. The molecular dynamics technique proved to be a promising tool to understand the phenomenon of adsorption of molecules on the substrate, allowing us to realize that the random distribution of molecules in the system interferes with the geometric structure formed by an ice nanostructure. This study allows us to understand, from the nanometric point of view, the influence of some physical-chemical parameters, regarding the formation of nanostructures of astrophysical ices, such as the number of hydrogen bonds, the initial size of the simulation box, and its density during the freezing process
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spelling UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICSCOMPREENDENDO A FORMAÇÃO DE NANOESTRUTURAS EM GELO ASTROFÍSICOS ATRAVÉS DA DINÂMICA MOLECULAR CLÁSSICAdinâmica molecular clássicagelo astrofísicoformação de nanoestruturas de gelos adsorvidas a substratoastroquímicaastrofísicaAstrophysical iceMolecular dynamicsAstrochemistryClassical molecular dynamicsastrophysical iceformation of substrate-adsorbed ice nanostructuresastrochemistryastrophysicsAstrophysical ices (formed by water, among other molecules) act as a catalyst and a reservoir of carbonaceous species, both of which have major implications for astrobiology. In this work, we studied the formation of astrophysical ice nanostructures found in the interstellar medium, having a sheet of graphene as a catalyst substrate, using the classical molecular dynamics technique to model these astrophysical environments. For this, two systems were designed: the first composed of graphene and  and the second composed of graphene,  and . Initially, a simulation box was built where the area was delimited by graphene whose height varied from 4, 6, 8 and 10 nm. The molecules were evenly distributed throughout the box. The molecular dynamics technique proved to be a promising tool to understand the phenomenon of adsorption of molecules on the substrate, allowing us to realize that the random distribution of molecules in the system interferes with the geometric structure formed by an ice nanostructure. This study allows us to understand, from the nanometric point of view, the influence of some physical-chemical parameters, regarding the formation of nanostructures of astrophysical ices, such as the number of hydrogen bonds, the initial size of the simulation box, and its density during the freezing processGelos astrofísicos (formados pela água, entre outras moléculas) atuam como um catalisador e um reservatório de espécies carbonáceas, ambas com grandes implicações para a astrobiologia. Neste trabalho, nós estudamos a formação de nanoestruturas de gelo astrofísico encontradas no meio interestelar, tendo uma folha de grafeno como substrato catalisador, utilizando-se a técnica de dinâmica molecular clássica para modelar esses ambientes astrofísicos. Para isso, projetou-se dois sistemas: o primeiro composto por grafeno e  e o segundo composto por grafeno,  e . Inicialmente construiu-se uma caixa de simulação onde a área foi delimitada pelo grafeno cuja altura variava de 4, 6, 8 e 10 nm. As moléculas foram distribuídas uniformemente por toda a caixa. A técnica de dinâmica molecular provou ser uma ferramenta promissora para entender o fenômeno da adsorção de moléculas no substrato, permitindo-nos perceber que a distribuição aleatória de moléculas no sistema interfere com a estrutura geométrica formada por uma nanoestrutura de gelo. Este estudo nos permite compreender, do ponto de vista nanométrico, a influência de alguns parâmetros físico-químicos, no que tange a formação das nanoestruturas de gelos astrofísicos, como o número de ligações de hidrogênio, o tamanho inicial da caixa de simulação, e sua densidade durante o processo de congelamentoIBICT2023-10-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionTextoinfo:eu-repo/semantics/otherapplication/pdfhttps://revista.univap.br/index.php/revistaunivap/article/view/441510.18066/revistaunivap.v29i61.4415Revista Univap; Vol. 29 No. 61 (2023): Revista UnivapRevista Univap; v. 29 n. 61 (2023): Revista Univap2237-17531517-327510.18066/revistaunivap.v29i61reponame:Revista UniVap (online)instname:Universidade do Vale do Paraíba (Univap)instacron:UNIVAPenghttps://revista.univap.br/index.php/revistaunivap/article/view/4415/2256NationalNacionalCopyright (c) 2023 Revista Univaphttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSilva, Priscila Alves da Oliveira, Sergio Pilling Guapyassu deAmarim, Rodrigo Garcia2023-04-20T12:47:41Zoai:ojs.biblioteca.univap.br:article/4415Revistahttps://revista.univap.br/index.php/revistaunivapPRIhttps://revista.univap.br/index.php/revistaunivap/oairevista@univap.br2237-17532237-1753opendoar:2023-04-20T12:47:41Revista UniVap (online) - Universidade do Vale do Paraíba (Univap)false
dc.title.none.fl_str_mv UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
COMPREENDENDO A FORMAÇÃO DE NANOESTRUTURAS EM GELO ASTROFÍSICOS ATRAVÉS DA DINÂMICA MOLECULAR CLÁSSICA
title UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
spellingShingle UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
Silva, Priscila Alves da
dinâmica molecular clássica
gelo astrofísico
formação de nanoestruturas de gelos adsorvidas a substrato
astroquímica
astrofísica
Astrophysical ice
Molecular dynamics
Astrochemistry
Classical molecular dynamics
astrophysical ice
formation of substrate-adsorbed ice nanostructures
astrochemistry
astrophysics
title_short UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
title_full UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
title_fullStr UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
title_full_unstemmed UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
title_sort UNDERSTANDING THE ASTROPHYSICAL-ICE NANOSTRUCTURES FORMATION THROUGH CLASSICAL MOLECULAR DYNAMICS
author Silva, Priscila Alves da
author_facet Silva, Priscila Alves da
Oliveira, Sergio Pilling Guapyassu de
Amarim, Rodrigo Garcia
author_role author
author2 Oliveira, Sergio Pilling Guapyassu de
Amarim, Rodrigo Garcia
author2_role author
author
dc.contributor.author.fl_str_mv Silva, Priscila Alves da
Oliveira, Sergio Pilling Guapyassu de
Amarim, Rodrigo Garcia
dc.subject.por.fl_str_mv dinâmica molecular clássica
gelo astrofísico
formação de nanoestruturas de gelos adsorvidas a substrato
astroquímica
astrofísica
Astrophysical ice
Molecular dynamics
Astrochemistry
Classical molecular dynamics
astrophysical ice
formation of substrate-adsorbed ice nanostructures
astrochemistry
astrophysics
topic dinâmica molecular clássica
gelo astrofísico
formação de nanoestruturas de gelos adsorvidas a substrato
astroquímica
astrofísica
Astrophysical ice
Molecular dynamics
Astrochemistry
Classical molecular dynamics
astrophysical ice
formation of substrate-adsorbed ice nanostructures
astrochemistry
astrophysics
description Astrophysical ices (formed by water, among other molecules) act as a catalyst and a reservoir of carbonaceous species, both of which have major implications for astrobiology. In this work, we studied the formation of astrophysical ice nanostructures found in the interstellar medium, having a sheet of graphene as a catalyst substrate, using the classical molecular dynamics technique to model these astrophysical environments. For this, two systems were designed: the first composed of graphene and  and the second composed of graphene,  and . Initially, a simulation box was built where the area was delimited by graphene whose height varied from 4, 6, 8 and 10 nm. The molecules were evenly distributed throughout the box. The molecular dynamics technique proved to be a promising tool to understand the phenomenon of adsorption of molecules on the substrate, allowing us to realize that the random distribution of molecules in the system interferes with the geometric structure formed by an ice nanostructure. This study allows us to understand, from the nanometric point of view, the influence of some physical-chemical parameters, regarding the formation of nanostructures of astrophysical ices, such as the number of hydrogen bonds, the initial size of the simulation box, and its density during the freezing process
publishDate 2023
dc.date.none.fl_str_mv 2023-10-04
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Texto
info:eu-repo/semantics/other
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://revista.univap.br/index.php/revistaunivap/article/view/4415
10.18066/revistaunivap.v29i61.4415
url https://revista.univap.br/index.php/revistaunivap/article/view/4415
identifier_str_mv 10.18066/revistaunivap.v29i61.4415
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://revista.univap.br/index.php/revistaunivap/article/view/4415/2256
dc.rights.driver.fl_str_mv Copyright (c) 2023 Revista Univap
https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2023 Revista Univap
https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.coverage.none.fl_str_mv National
Nacional
dc.publisher.none.fl_str_mv IBICT
publisher.none.fl_str_mv IBICT
dc.source.none.fl_str_mv Revista Univap; Vol. 29 No. 61 (2023): Revista Univap
Revista Univap; v. 29 n. 61 (2023): Revista Univap
2237-1753
1517-3275
10.18066/revistaunivap.v29i61
reponame:Revista UniVap (online)
instname:Universidade do Vale do Paraíba (Univap)
instacron:UNIVAP
instname_str Universidade do Vale do Paraíba (Univap)
instacron_str UNIVAP
institution UNIVAP
reponame_str Revista UniVap (online)
collection Revista UniVap (online)
repository.name.fl_str_mv Revista UniVap (online) - Universidade do Vale do Paraíba (Univap)
repository.mail.fl_str_mv revista@univap.br
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