Análisis por dinámica molecular de propiedades tensoactivas de lipopéptidos producidos por Bacillus spp. para su potencial uso en recuperación mejorada de petróleo

dc.contributorOrduz-Peralta, Sergio
dc.contributorHoyos-Madrigal, Bibian
dc.contributorUniversidad Nacional de Colombia - Sede Medellín
dc.contributorBiología Funcional
dc.creatorBedoya-Cardona, Johann Evelio
dc.date.accessioned2020-05-21T21:43:10Z
dc.date.available2020-05-21T21:43:10Z
dc.date.created2020-05-21T21:43:10Z
dc.date.issued2019-11-29
dc.identifierhttps://repositorio.unal.edu.co/handle/unal/77546
dc.description.abstractUsing surface-active compounds to reduce the interfacial tension between hydrocarbons and water is a mechanism used in Enhanced Oil Recovery. Therefore, substances with a high surfactant activity that cause this reduction are continually being sought, and in this aspect, lipopeptides can be a cost-effective alternative. Molecular simulation techniques allow the analysis of this molecular activity in silico by representing the molecules of a system through an atomic interaction potential. According to the above, the surfactant properties of two lipopeptides produced by bacteria of the genus Bacillus, the iC15 surfactin and the iC13 kurstakin were studied, by Molecular Dynamics simulations. After selecting a suitable interaction potential to represent the molecules, simulations were made to study the effect of monomolecular films of the protonated lipopeptides on the surface tension (ST) of water, and the interfacial tension (IFT) of the hexadecane-water system. The pressure tensor method was used to calculate this tension founding that under this simulation system conditions, a saturated monolayer of iC15 suffocating reduces the ST of water to less than a half, and a similar behavior was observed for the IFT of the hexadecane-water system, checking its surfactant capacity. On the other hand, monolayers of the iC13 kurstakin present an excess of internal pressure which increases the ST of the air-water system and does not influence the IFT of the hexadecane-water, so it is not considered to be promising in Enhanced Oil Recovery.
dc.description.abstractEl empleo de compuestos con actividad surfactante para reducir la tensión interfacial entre hidrocarburos y el agua es uno de los mecanismos usados en recobro mejorado de petróleo, por ello continuamente se buscan sustancias con una alta actividad tensoactiva que ocasionen esta reducción, y en dicho aspecto los lipopéptidos pueden ser una alternativa rentable. Adicionalmente, las técnicas de simulación molecular permiten analizar este tipo de actividad molecular in silicio al representar las moléculas de un sistema mediante un potencial de interacción atómica. De acuerdo con lo anterior, mediante este trabajo se evaluaron las propiedades tensoactivas de dos lipopéptidos producidos por bacterias del género Bacillus spp., la surfactina iC15 y la kurstakina iC13 por medio de simulación por Dinámica Molecular. Luego de seleccionar un potencial de interacción adecuado para representar las moléculas se hicieron simulaciones para estudiar el efecto de películas monomoleculares de los lipopéptidos protonados en la tensión superficial (TS) del agua, y en la tensión interfacial (TIF) del sistema hexadecano-agua. Para calcular dicha tensión se usó el método del tensor de presión. Se comprobó que bajo las condiciones de simulación usadas, una monocapa saturada de la surfactina iC15 reduce la TS del agua a menos de la mitad y un comportamiento similar se observó para la TIF del sistema hexadecano-agua, comprobando así su capacidad tensoactiva. Por otra parte se observó que monocapas de la kurstakina iC13 presentan un exceso de presión interna, por lo que aumentan la TS del sistema aire-agua y no presentan un efecto en la TIF del sistema hexadecano-agua, por lo que no se considera que sea promisoria en Recobro Mejorado de Petróleo..
dc.languagespa
dc.publisherMedellín - Ciencias - Maestría en Ciencias - Biotecnología
dc.publisherEscuela de biociencias
dc.publisherUniversidad Nacional de Colombia - Sede Medellín
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dc.rightsAtribución-SinDerivadas 4.0 Internacional
dc.rightsAtribución-SinDerivadas 4.0 Internacional
dc.rightsAcceso abierto
dc.rightshttp://creativecommons.org/licenses/by-nd/4.0/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightsDerechos reservados - Universidad Nacional de Colombia
dc.titleAnálisis por dinámica molecular de propiedades tensoactivas de lipopéptidos producidos por Bacillus spp. para su potencial uso en recuperación mejorada de petróleo
dc.typeOtro


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