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    dc.contributor.authorCruces Velazco, Nayely Melissa.-
    dc.date.accessioned2025-10-15T23:30:15Z-
    dc.date.available2023-
    dc.date.available2025-10-15T23:30:15Z-
    dc.date.issued2023-
    dc.identifier.citationCruces Velazco, N. M. (2023). Evaluación in silico de la capacidad de captura de CO2 en liquidos ionicos derivados de aminoacidos. [Trabajo de Grado Pregrado, Universidad de Pamplona]. Repositorio Hulago Universidad de Pamplona. http://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/10415es_CO
    dc.identifier.urihttp://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/10415-
    dc.descriptionEl aumento progresivo de emisiones de gases de efecto invernadero (GEIs) en especial de dióxido de carbono CO2 y su retención en la atmosfera, los ha convertido en los principales responsables del incremento de las temperaturas en la superficie de la tierra, efecto conocido como cambio climático1 . Los líquidos iónicos definidos como sales con una temperatura de fusión inferior a 100°C, han sido estudiados como candidatos prometedores en la captura y conversión de CO2, gracias a sus particulares propiedades adquiridas de su composición de iones. En esta investigación se evaluó una serie de 5 líquidos iónicos a base de colina/aminoácido como agentes de captura de CO2 empleando el método DFT en el nivel de cálculo B3LYP/6-311++G(d,p) en el Software Gaussian y su interfase gráfica GaussView. Se analizaron energías de interacción, orbitales moleculares frontera HOMO y LUMO y parámetros estructurales, en las interacciones dipolo-dipolo de los líquidos iónicos y las interacciones dipolo-dipolo inducido del complejo [LI+CO2]. La investigación se realizó en el grupo de energía transformación química y medio ambiente (IBEAR), el cual en una de sus líneas de investigación, viene evaluando la capacidad de captura de GEIs en líquidos iónicos2 .es_CO
    dc.description.abstractThe progressive increase in greenhouse gas (GHG) emissions, especially carbon dioxide CO2 and its retention in the atmosphere, has made them the main cause of the increase in the earth's surface temperatures, an effect known as climate change1 . Ionic liquids, defined as salts with a melting temperature below 100 °C, have been studied as promising candidates for CO2 capture and conversion, thanks to their particular properties acquired from their ion composition. In this investigation, a series of 5 choline/amino acid-based ionic liquids were evaluated as CO2 capture agents employing the DFT method at the B3LYP/6-311++G(d,p) computational level in Gaussian Software and its graphical interface GaussView. Interaction energies, HOMO and LUMO frontier molecular orbitals and structural parameters were analyzed in the dipole-dipole interactions of ionic liquids and the induced dipole-dipole interactions of the [LI+CO2] complex. The research was carried out in the energy, chemical transformation and environment group (IBEAR), which in one of its lines of research has been evaluating the capacity to capture GHGs in ionic liquids2 .es_CO
    dc.format.extent85es_CO
    dc.format.mimetypeapplication/pdfes_CO
    dc.language.isoeses_CO
    dc.publisherUniversidad de Pamplona - Facultad de Ciencias Básicas.es_CO
    dc.subjectGases de efecto invernadero.es_CO
    dc.subjectLíquidos iónicos.es_CO
    dc.subjectDióxido de carbono.es_CO
    dc.subjectTeoría funcional de densidades_CO
    dc.titleEvaluación in silico de la capacidad de captura de CO2 en liquidos ionicos derivados de aminoacidos.es_CO
    dc.typehttp://purl.org/coar/resource_type/c_7a1fes_CO
    dc.date.accepted2023-
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