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SPECIES SURFACE DISTRIBUTION AND SURFACE TENSION OF AQUEOUS SOLUTIONS OF MIBC AND NACL USING MOLECULAR DYNAMICS SIMULATIONS

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dc.creatorOMAR BLAS ALVARADO CARRIPAN
dc.creatorJORGE HERNÁN SAAVEDRA MOLINA
dc.creatorROBERTO EDUARDO ROZAS CÁRDENAS
dc.date2022
dc.date.accessioned2025-01-10T15:28:54Z
dc.date.available2025-01-10T15:28:54Z
dc.date.issued2022
dc.description.abstractMETHYL ISOBUTYL CARBINOL (MIBC) IS A HIGH-PERFORMANCE SURFACTANT WITH UNUSUAL INTERFACIAL PROPERTIES MUCH APPRECIATED IN INDUSTRIAL APPLICATIONS, PARTICULARLY IN MINERAL FLOTATION. IN THIS STUDY, THE STRUCTURE OF AIR?LIQUID INTERFACES OF AQUEOUS SOLUTIONS OF MIBC-NACL IS DETERMINED BY USING MOLECULAR DYNAMICS SIMULATIONS EMPLOYING POLARIZABLE AND NONPOLARIZABLE FORCE FIELDS. DENSITY PROFILES AT THE INTERFACES AND SURFACE TENSION FOR A WIDE RANGE OF MIBC CONCENTRATIONS REVEAL THE KEY ROLE OF POLARIZABILITY IN DETERMINING THE SURFACE SOLVATION OF CL? IONS AND THE EXPULSION OF NON-POLARIZABLE NA+ IONS FROM THE INTERFACE TO THE LIQUID BULK, IN AGREEMENT WITH SPECTROSCOPIC EXPERIMENTS. THE ORIENTATION OF MIBC MOLECULES AT THE WATER LIQUID?VAPOR INTERFACE CHANGES AS THE CONCENTRATION OF MIBC INCREASES, FROM PARALLEL TO THE INTERFACE TO PERPENDICULAR, LEADING TO A WELL-PACKED MONOLAYER. SURFACE TENSION CURVES OF FRESH WATER AND AQUEOUS NACL SOLUTIONS IN THE PRESENCE OF MIBC INTERSECT AT A REPRODUCIBLE SURFACTANT CONCENTRATION FOR A WIDE RANGE OF SALT CONCENTRATIONS. THE SIMULATION RESULTS FOR A 1 M NACL AQUEOUS SOLUTION WITH POLARIZABLE WATER AND IONS CLOSELY CAPTURE THE MIBC CONCENTRATION AT THE INTERCEPT. THE INCREASE IN SURFACE TENSION OF THE AQUEOUS MIBC/NACL MIXTURE BELOW THE CONCENTRATION OF MIBC AT THE INTERSECTION SEEMS TO ORIGINATE IN A DISTURBANCE OF THE INTERFACIAL HYDROGEN BONDING STRUCTURE OF THE SURFACE LIQUID WATER CAUSED BY NA+ IONS ACTING AT A DISTANCE AND NOT BY ITS PRESENCE ON THE INTERFACE.
dc.formatapplication/pdf
dc.identifier.doi10.3390/polym14101967
dc.identifier.issn2073-4360
dc.identifier.issn2073-4360
dc.identifier.urihttps://repositorio.ubiobio.cl/handle/123456789/12218
dc.languagespa
dc.publisherPolymers
dc.relation.uri10.3390/polym14101967
dc.rightsPUBLICADA
dc.titleSPECIES SURFACE DISTRIBUTION AND SURFACE TENSION OF AQUEOUS SOLUTIONS OF MIBC AND NACL USING MOLECULAR DYNAMICS SIMULATIONS
dc.title.alternativeDISTRIBUCIÓN DE LA SUPERFICIE DE LAS ESPECIES Y TENSIÓN SUPERFICIAL DE SOLUCIONES ACUOSAS DE MIBC Y NACL UTILIZANDO SIMULACIONES DE DINÁMICA MOLECULAR
dc.typeARTÍCULO
dspace.entity.typePublication
ubb.EstadoPUBLICADA
ubb.Otra ReparticionDEPARTAMENTO DE QUIMICA
ubb.Otra ReparticionESCUELA DE INGENIERIA CIVIL QUIMICA
ubb.Otra ReparticionDEPARTAMENTO DE FISICA
ubb.SedeCONCEPCIÓN
ubb.SedeCONCEPCIÓN
ubb.SedeCONCEPCIÓN
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