Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas

gráficas, ilustraciones, tablas

Autores:
Carrillo Bohórquez, Orlando
Tipo de recurso:
Doctoral thesis
Fecha de publicación:
2022
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/82241
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/82241
https://repositorio.unal.edu.co/
Palabra clave:
530 - Física::539 - Física moderna
Moléculas
Estructura molecular
Molecular structure
Molecules
Cálculos mecano-cuánticos
Fullerenos endohedrales
Modelos de interacción
Moléculas nanoconfinadas
Ruptura de simetrı́a
Endohedral fullerenes
Interaction models
Nanoconfined molecules
Quantum-mechanical calculations
Symmetry breaking
Rights
openAccess
License
Atribución-NoComercial 4.0 Internacional
id UNACIONAL2_6af59c8229329c635f0e86a7b5c98e10
oai_identifier_str oai:repositorio.unal.edu.co:unal/82241
network_acronym_str UNACIONAL2
network_name_str Universidad Nacional de Colombia
repository_id_str
dc.title.spa.fl_str_mv Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
dc.title.translated.eng.fl_str_mv Simulation of the spectroscopic, thermodynamic and energetic properties of nanoconfined molecules
title Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
spellingShingle Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
530 - Física::539 - Física moderna
Moléculas
Estructura molecular
Molecular structure
Molecules
Cálculos mecano-cuánticos
Fullerenos endohedrales
Modelos de interacción
Moléculas nanoconfinadas
Ruptura de simetrı́a
Endohedral fullerenes
Interaction models
Nanoconfined molecules
Quantum-mechanical calculations
Symmetry breaking
title_short Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
title_full Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
title_fullStr Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
title_full_unstemmed Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
title_sort Simulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadas
dc.creator.fl_str_mv Carrillo Bohórquez, Orlando
dc.contributor.advisor.none.fl_str_mv Valdés de Luxán, Álvaro
Prosmiti, Rita
dc.contributor.author.none.fl_str_mv Carrillo Bohórquez, Orlando
dc.contributor.researchgroup.spa.fl_str_mv Química Cuántica y Computacional
dc.subject.ddc.spa.fl_str_mv 530 - Física::539 - Física moderna
topic 530 - Física::539 - Física moderna
Moléculas
Estructura molecular
Molecular structure
Molecules
Cálculos mecano-cuánticos
Fullerenos endohedrales
Modelos de interacción
Moléculas nanoconfinadas
Ruptura de simetrı́a
Endohedral fullerenes
Interaction models
Nanoconfined molecules
Quantum-mechanical calculations
Symmetry breaking
dc.subject.armarc.none.fl_str_mv Moléculas
dc.subject.lemb.spa.fl_str_mv Estructura molecular
dc.subject.lemb.eng.fl_str_mv Molecular structure
Molecules
dc.subject.proposal.spa.fl_str_mv Cálculos mecano-cuánticos
Fullerenos endohedrales
Modelos de interacción
Moléculas nanoconfinadas
Ruptura de simetrı́a
dc.subject.proposal.eng.fl_str_mv Endohedral fullerenes
Interaction models
Nanoconfined molecules
Quantum-mechanical calculations
Symmetry breaking
description gráficas, ilustraciones, tablas
publishDate 2022
dc.date.accessioned.none.fl_str_mv 2022-09-02T14:08:40Z
dc.date.available.none.fl_str_mv 2022-09-02T14:08:40Z
dc.date.issued.none.fl_str_mv 2022-07-01
dc.type.spa.fl_str_mv Trabajo de grado - Doctorado
dc.type.driver.spa.fl_str_mv info:eu-repo/semantics/doctoralThesis
dc.type.version.spa.fl_str_mv info:eu-repo/semantics/acceptedVersion
dc.type.coar.spa.fl_str_mv http://purl.org/coar/resource_type/c_db06
dc.type.content.spa.fl_str_mv Other
dc.type.redcol.spa.fl_str_mv http://purl.org/redcol/resource_type/TD
format http://purl.org/coar/resource_type/c_db06
status_str acceptedVersion
dc.identifier.uri.none.fl_str_mv https://repositorio.unal.edu.co/handle/unal/82241
dc.identifier.instname.spa.fl_str_mv Universidad Nacional de Colombia
dc.identifier.reponame.spa.fl_str_mv Repositorio Institucional Universidad Nacional de Colombia
dc.identifier.repourl.spa.fl_str_mv https://repositorio.unal.edu.co/
url https://repositorio.unal.edu.co/handle/unal/82241
https://repositorio.unal.edu.co/
identifier_str_mv Universidad Nacional de Colombia
Repositorio Institucional Universidad Nacional de Colombia
dc.language.iso.spa.fl_str_mv spa
language spa
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spelling Atribución-NoComercial 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Valdés de Luxán, Álvaroa85344978359727d8576d381695d4c49Prosmiti, Ritabed4cda5ddaca7acde150104e97b0dc9Carrillo Bohórquez, Orlando6fb557c617c4290d6e02e1193f668112Química Cuántica y Computacional2022-09-02T14:08:40Z2022-09-02T14:08:40Z2022-07-01https://repositorio.unal.edu.co/handle/unal/82241Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/gráficas, ilustraciones, tablasEl desarrollo de modelos y metodologías destinadas a entender las peculiaridades de ciertas estructuras moleculares confinantes, como clatratos, endofullerenos y nanogotas, tiene consecuencias directas en el campo de las ciencias moleculares. Estos sistemas constituyen 'nanolaboratorios' extraordinarios en los que las moléculas encapsuladas se comportan como rotores cuánticos, y en donde los niveles traslacionales y rotacionales se encuentran mezclados por el confinamiento, generando una rica estructura de niveles energéticos. Además, estos complejos han sido teorizados como materiales promisorios, con aplicaciones en el almacenamiento de energía, secuestro de gases de efecto invernadero, computación cuántica, etc. Sin embargo, el costo computacional prohibitivo que implican los cálculos teóricos ha derivado en simplificaciones de la dimensionalidad de los sistemas, o en el empleo de tratamientos clásicos que son incapaces de explotar la riqueza de los efectos cuánticos inherentes. En este trabajo se presenta la metodologı́a desarrollada en nuestro grupo para tratar moléculas triatómicas nanoconfinadas a través del método computacional Multi Configuration Time Dependent Hartree (MCTDH), con el fin de incluir cálculos de alta precisión de los niveles vibracionales y traslacionales de las moléculas enclaustradas. Se estudió la estructura de niveles energéticos de los fullerenos endohedrales H2O@C60 y H2O@C70 como casos particulares, y se exploraron dos modelos teóricos plausibles para explicar la ruptura de simetría observada en el primer sistema. Como una consecuencia directa de lo anterior, se realizó un estudio de estructura electrónica para el complejo H2O@C60, considerando la interacción de la molécula encapsulada con las estructuras de carbono básicas que constituyen al fullereno, con el objeto de obtener una descripción razonablemente precisa de la superficie de energía potencial (PES) intermolecular que incluya las interacciones entre muchos cuerpos a partir de técnicas DFT/DFT-D. Finalmente, se presenta un modelo termodinámico para el sistema H2O@C60, que reproduce algunas de las características inusuales que se observan en la concentración de isómeros de espín ortho y para del H2O a bajas temperaturas. (Texto tomado de la fuente)The development of models and methodologies aiming to understand the features of certain confining molecular structures, as clathrates, fullerenes and nanodroplets, has direct consequences on the fields of the fundamental and applied physics, as such systems constitutes astonishing 'nanolaboratories', where encapsulated molecules behave as quantum rotors. The translational and rotational levels are mixed due to the confinement, giving rise to a rich energetic level structure. Also, these compounds has been proposed as promising materials with applications in energy storage, greenhouse gases capture, quantum computation, etc. Nonetheless, until recently the rather high computational cost of the quantum simulations has limited the theoretical efforts to reduced dimensional simplifications, or classical treatments, that were not able to explore properly the richness of the inherent quantum effects. In this work we present the methodology developed in our group to treat triatomic nanoconfined molecules through the Multi Configuration Time Dependent Hartree (MCTDH) framework. In this way, we performed "exact" full-dimensional quantum calculations, coupling all degrees of freedom, and accurate values on vibrational, rotational and translational states of the trapped molecule were reported. In particular, the energetics and levels structure of the H2O@C60 and H2O@C70 endohedral fullerenes were investigated, and two plausible theoretical physical models to explain the observed symmetry breaking in the former system were proposed and explored. As a direct consequence, a quantum chemistry electronic structure study of the H2O@C60 was performed. Given the size of the system, we first considered the encapsulated molecule’s interaction with the fundamental unit structures, such as C5 and C6 from the C60 cavity, with the purpose to assess the performance of different DFT/DFT-D approaches in describing the underlying many-body intermolecular potential energy surface (PES). Finally, a thermodynamic model for the H2O@C60 system was developed, which can reproduce some of the unusual features observed in the ortho and para H2O spin isomers' concentration at low temperatures.DoctoradoDoctor en Ciencias - FísicaFísica molecularQuímica computacionalxx, 115 páginasapplication/pdfspaUniversidad Nacional de ColombiaConsejo Superior de Investigaciones Científicas (CSIC)Bogotá - Ciencias - Doctorado en Ciencias - FísicaDepartamento de FísicaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá530 - Física::539 - Física modernaMoléculasEstructura molecularMolecular structureMoleculesCálculos mecano-cuánticosFullerenos endohedralesModelos de interacciónMoléculas nanoconfinadasRuptura de simetrı́aEndohedral fullerenesInteraction modelsNanoconfined moleculesQuantum-mechanical calculationsSymmetry breakingSimulación de las propiedades energéticas, termodinámicas y espectroscópicas de moléculas nanoconfinadasSimulation of the spectroscopic, thermodynamic and energetic properties of nanoconfined moleculesTrabajo de grado - Doctoradoinfo:eu-repo/semantics/doctoralThesisinfo:eu-repo/semantics/acceptedVersionhttp://purl.org/coar/resource_type/c_db06Otherhttp://purl.org/redcol/resource_type/TDKei Kurotobi and Yasujiro Murata. 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Universidad de Antioquia, 2009.EstudiantesInvestigadoresLICENSElicense.txtlicense.txttext/plain; charset=utf-84675https://repositorio.unal.edu.co/bitstream/unal/82241/1/license.txtb577153cc0e11f0aeb5fc5005dc82d8aMD51ORIGINAL1014206890.2022.pdf1014206890.2022.pdfTesis de doctorado en Ciencias - Físicaapplication/pdf18531188https://repositorio.unal.edu.co/bitstream/unal/82241/2/1014206890.2022.pdffb5c41e740e0ef93311c5c24f189dc26MD52THUMBNAIL1014206890.2022.pdf.jpg1014206890.2022.pdf.jpgGenerated Thumbnailimage/jpeg5295https://repositorio.unal.edu.co/bitstream/unal/82241/3/1014206890.2022.pdf.jpgc122dff6587ed3de3380819b345c9cc4MD53unal/82241oai:repositorio.unal.edu.co:unal/822412023-08-08 23:04:19.957Repositorio Institucional Universidad Nacional de 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