Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice

Polycyclic aromatic hydrocarbons (PAHs) constitute a class of carbon and hydrogen compounds characterized by the presence of two or more benzene rings, either individually or fused together within their molecular structure. These compounds, known for their limited solubility in water, can undergo ph...

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Detalles Bibliográficos
Autor: Madrigal Roldan, Gustavo Adolfo
Tipo de recurso: tesis de maestría
Fecha de publicación:2024
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/422879
Acceso en línea:https://hdl.handle.net/2117/422879
Access Level:acceso abierto
Palabra clave:Molecular dynamics
Polycyclic aromatic hydrocarbons
Anthracene
anthracene
solvation
molecular dynamics
Dinàmica molecular
Hidrocarburs aromàtics policíclics
Antracè
Àrees temàtiques de la UPC::Física::Física molecular
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spelling Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous IceHydrating hydrophobic moleculesMadrigal Roldan, Gustavo AdolfoMolecular dynamicsPolycyclic aromatic hydrocarbonsAnthracenePolycyclic aromatic hydrocarbonsanthracenesolvationmolecular dynamicsDinàmica molecularHidrocarburs aromàtics policíclicsAntracèÀrees temàtiques de la UPC::Física::Física molecularPolycyclic aromatic hydrocarbons (PAHs) constitute a class of carbon and hydrogen compounds characterized by the presence of two or more benzene rings, either individually or fused together within their molecular structure. These compounds, known for their limited solubility in water, can undergo photo-oxidation and degradation to simpler substances. In this study, we focused on anthracene (C$_{14}$H$_{10}$), a typical PAH, given its significance in pharmaceutical applications. We investigated the molecular ordering (positional and orientational) of water molecules around anthracene using molecular dynamics (MD) simulations and neutron diffraction experiments. The relevant of this work ascertain what role the water plays in the solubility in anthracene and can guide future investigations of drug solubility in polycyclic aromatic hydrocarbons.Universitat Politècnica de CatalunyaPardo Soto, Luis CarlosMacovez, Roberto20242024-07-0820252025-01-27master thesishttp://purl.org/coar/resource_type/c_bdccNAhttp://purl.org/coar/version/c_be7fb7dd8ff6fe43info:eu-repo/semantics/masterThesisapplication/pdfhttps://hdl.handle.net/2117/422879reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/4228792026-05-27T15:37:01Z
dc.title.none.fl_str_mv Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
Hydrating hydrophobic molecules
title Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
spellingShingle Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
Madrigal Roldan, Gustavo Adolfo
Molecular dynamics
Polycyclic aromatic hydrocarbons
Anthracene
Polycyclic aromatic hydrocarbons
anthracene
solvation
molecular dynamics
Dinàmica molecular
Hidrocarburs aromàtics policíclics
Antracè
Àrees temàtiques de la UPC::Física::Física molecular
title_short Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
title_full Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
title_fullStr Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
title_full_unstemmed Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
title_sort Hydrophobic Hydrating of the Polycyclic Aromatic Hydrocarbon (PAH) Anthracene in Amorphous Ice
dc.creator.none.fl_str_mv Madrigal Roldan, Gustavo Adolfo
author Madrigal Roldan, Gustavo Adolfo
author_facet Madrigal Roldan, Gustavo Adolfo
author_role author
dc.contributor.none.fl_str_mv Pardo Soto, Luis Carlos
Macovez, Roberto
dc.subject.none.fl_str_mv Molecular dynamics
Polycyclic aromatic hydrocarbons
Anthracene
Polycyclic aromatic hydrocarbons
anthracene
solvation
molecular dynamics
Dinàmica molecular
Hidrocarburs aromàtics policíclics
Antracè
Àrees temàtiques de la UPC::Física::Física molecular
topic Molecular dynamics
Polycyclic aromatic hydrocarbons
Anthracene
Polycyclic aromatic hydrocarbons
anthracene
solvation
molecular dynamics
Dinàmica molecular
Hidrocarburs aromàtics policíclics
Antracè
Àrees temàtiques de la UPC::Física::Física molecular
description Polycyclic aromatic hydrocarbons (PAHs) constitute a class of carbon and hydrogen compounds characterized by the presence of two or more benzene rings, either individually or fused together within their molecular structure. These compounds, known for their limited solubility in water, can undergo photo-oxidation and degradation to simpler substances. In this study, we focused on anthracene (C$_{14}$H$_{10}$), a typical PAH, given its significance in pharmaceutical applications. We investigated the molecular ordering (positional and orientational) of water molecules around anthracene using molecular dynamics (MD) simulations and neutron diffraction experiments. The relevant of this work ascertain what role the water plays in the solubility in anthracene and can guide future investigations of drug solubility in polycyclic aromatic hydrocarbons.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024-07-08
2025
2025-01-27
dc.type.none.fl_str_mv master thesis
http://purl.org/coar/resource_type/c_bdcc
NA
http://purl.org/coar/version/c_be7fb7dd8ff6fe43
dc.type.openaire.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/422879
url https://hdl.handle.net/2117/422879
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universitat Politècnica de Catalunya
publisher.none.fl_str_mv Universitat Politècnica de Catalunya
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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