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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.contributor.author | Fuentes López, Ángel Moises. | - |
| dc.date.accessioned | 2026-10-12T21:45:02Z | - |
| dc.date.available | 2024 | - |
| dc.date.available | 2026-10-12T21:45:02Z | - |
| dc.date.issued | 2024 | - |
| dc.identifier.citation | Fuentes López, A. M. (2024). Estudio de la técnica de dinámica molecular para la predicción de propiedades mecánicas de la Nanocelulosa. [Trabajo de Grado Pregrado, Universidad de Pamplona]. Repositorio Hulago. https://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/11669Universidad de Pamplona. | es_CO |
| dc.identifier.uri | https://repositoriodspace.unipamplona.edu.co/jspui/handle/20.500.12744/11669 | - |
| dc.description | La celulosa, un material sintetizado mediante procesos biológicos, destaca por su relevancia tanto en términos de funcionalidad tecnológica como por su impacto como alternativa biodegradable a materiales altamente contaminantes, como los polímeros. El conocimiento profundo de sus propiedades fisicoquímicas resulta fundamental para comprender su comportamiento estructural y explorar diversas aplicaciones en campos como la fabricación de materiales compuestos, la producción de bioplásticos y la ingeniería de tejidos. En este contexto, se ha desarrollado una metodología detallada que describe paso a paso la creación de sistemas de celulosa cristalina para su aplicación en dinámica molecular, haciendo uso del programa de código abierto GROMACS. Durante este proceso, se investiga sobre los campos de fuerza empleados en el estudio de este biomaterial y se selecciona uno de ellos para realizar una re-parametrización mediante cálculos de DFT (B3LYP/6-311G**) y un análisis de población de carga utilizando métodos como Mulliken, Lowden, Gasteiger y AM1-BCC. Las simulaciones DFT y MD se llevan a cabo mediante herramientas computacionales de alto rendimiento y algoritmos de código abierto en los clústeres supercomputacionales INKARI y GUANE. Además, se recopila información experimental relacionada con propiedades fisicoquímicas de la celulosa, como el módulo de elasticidad, resistencia a la tensión y resistencia química. Estos datos se utilizan para evaluar la capacidad de la metodología al calcular el módulo de Young. Se calculo un módulo de Young de 38.4464 GPa para un sistema sin deformar y 115.8818 GPa para un sistema deformado en la dirección axial. Tras la re-parametrización, se obtienen valores de 38.0100 GPa y 118.2400 GPa para el sistema sin deformar y deformado, respectivamente. Este protocolo basado en MD representa una herramienta avanzada para predecir propiedades de interés en materiales biopolímeros, siendo adaptable para su aplicación en diversos materiales y mezclas. Facilita el diseño in silico de compuestos, ofreciendo una valiosa contribución a la configuración experimental. | es_CO |
| dc.description.abstract | Cellulose is a material synthesized through biological processes, notable for its significance both in terms of technological functionality and its impact as a biodegradable alternative to highly polluting materials, such as polymers. A deep understanding of its physicochemical properties is crucial to grasping its structural behavior and exploring various applications in fields like composite material manufacturing, bioplastic production, and tissue engineering. In this context, a detailed methodology has been developed, step by step, describing the creation of crystalline cellulose systems for use in molecular dynamics, utilizing the opensource program GROMACS. During this process, an investigation is conducted on the force fields used in studying this biomaterial. We performed reparametrization to AMBER14SB through through DFT calculations (B3LYP/6-311G**) and a charge population analysis using methods like Mulliken, Lowden, Gasteiger, and AM1-BCC. DFT and MD simulations are carried out using high-performance computational tools and open-source algorithms on the supercomputing clusters INKARI and GUANE. Additionally, experimental information related to the physicochemical properties of cellulose, such as elasticity modulus, tensile strength, and chemical resistance, is collected. These data are used to assess the methodology’s capability in calculating the Young’s modulus. A Young’s modulus of 38.4464 GPa is calculated for a non-deformed system and 115.8818 GPa for a deformed system in the axial direction. Following re-parametrization, values of 80.0100 GPa and 118.2400 GPa are obtained for the non-deformed and deformed systems, respectively. This MD-based protocol serves as an advanced tool for predicting properties of interest in biopolymer materials and is adaptable for application in various materials and blends. It facilitates in-silico compound design, providing a valuable contribution to experimental configurations. | es_CO |
| dc.format.extent | 116 | es_CO |
| dc.format.mimetype | application/pdf | es_CO |
| dc.language.iso | es | es_CO |
| dc.publisher | Universidad de Pamplona - Facultad de Ciencias Básicas. | es_CO |
| dc.subject | El autor no proporciona la información sobre este ítem. | es_CO |
| dc.title | Estudio de la técnica de dinámica molecular para la predicción de propiedades mecánicas de la Nanocelulosa. | es_CO |
| dc.type | http://purl.org/coar/resource_type/c_7a1f | es_CO |
| dc.date.accepted | 2024 | - |
| dc.description.edition | Universidad de Pamplona - Facultad de Ciencias Básicas. | es_CO |
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