dc.rights.license | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.contributor.advisor | Salazar Romero, Robert Paul | |
dc.contributor.author | Cobos Sarta, Cristian David | |
dc.date.accessioned | 2024-04-17T13:14:42Z | |
dc.date.available | 2024-04-17T13:14:42Z | |
dc.date.issued | 2024 | |
dc.identifier.uri | https://repositorio.ecci.edu.co/handle/001/4007 | |
dc.description.abstract | Se han desarrollado y aplicado algoritmos basados en dinámica molecular (MD) para simular
electrodos de superficies circulares, separados por un gap. Estos algoritmos también incluyen
herramientas de análisis de datos para obtener y comparar la electrostática del sistema. Las
partículas interactúan a través del potencial eléctrico tipo Coulomb y de interacciones de
corto alcance (choques elásticos). Se emplea un ensamble canónico, lo que requiere algoritmos
de control de temperatura (termostatos) para ajustar la energía cinética media del sistema
y así influir en la temperatura. La evaluación del rendimiento de los algoritmos se realiza
comparando los resultados de MD con soluciones analíticas y numéricas obtenidas mediante
el método de momentos (MoM).
Se encontró que los termostatos de reescalamiento de velocidades y Andersen presentan dificultades
para reproducir la electrostática, debido a problemas como el aumento del momento
angular del sistema y la asignación aleatoria de velocidades, que conducen a un comportamiento
no realista al minimizar el efecto de las interacciones de largo alcance.
El termostato de Nosé-Hoover puede reproducir la electrostática con ajustes adecuados, pero
también sufre del problema de aumento del momento angular, lo que puede generar configuraciones
no electrostáticas. Por otro lado, el termostato de Langevin logra recrear satisfactoriamente
la electrostática al forzar una distribución adecuada de velocidades y mantener
el momento angular promedio cerca de cero, evitando así configuraciones no deseadas.
Las comparaciones con el método de momentos muestran una buena concordancia, especialmente
en casos como el gapless. Esto indica una fiabilidad en los algoritmos desarrollados. Además, se exploraron sistemas con un número reducido de partículas, mostrando que, a pesar de efectos de talla finita, la dinámica molecular sigue oscilando alrededor de las soluciones del método de momentos, lo que sugiere su capacidad para reproducir la electrostática de manera confiable en ensambles canónicos de electrodos de superficie circulares. | spa |
dc.format.extent | 69 p. | spa |
dc.format.mimetype | application/pdf | spa |
dc.language.iso | spa | spa |
dc.publisher | Universidad ECCI | spa |
dc.rights | Derechos Reservados - Universidad ECCI, 2024 | spa |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Desarrollo e implementación de algoritmos basados en dinámica molecular para la simulación y análisis de datos de electrodos de superficie circulares para la obtención y comparación de su electrostática | spa |
dc.type | Trabajo de grado - Pregrado | spa |
dc.publisher.place | Colombia | spa |
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dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
dc.subject.proposal | Dinámica Molecular | spa |
dc.subject.proposal | Electrostática | spa |
dc.subject.proposal | Electrodo de superficie circular | spa |
dc.subject.proposal | Ensamble canónico | spa |
dc.type.coar | http://purl.org/coar/resource_type/c_7a1f | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/bachelorThesis | spa |
dc.type.redcol | https://purl.org/redcol/resource_type/TP | spa |
dc.type.version | info:eu-repo/semantics/updatedVersion | spa |
dc.description.degreelevel | Pregrado | spa |
dc.description.degreename | Ingeniero en Electrónica | spa |
dc.description.program | Ingeniería Electrónica | spa |
dc.publisher.faculty | Facultad de Ingenierías | spa |
dc.type.coarversion | http://purl.org/coar/version/c_970fb48d4fbd8a85 | spa |
dc.rights.coar | http://purl.org/coar/access_right/c_abf2 | spa |