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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| 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 |
| Sumario: | 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. |
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