Beräkningar av bindningsenergier mellan grafenoxid och vattenföroreningar med Density Functional Theory: En inledande studie för utvärdering av grafenoxid som vattenrenare

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dc.contributor.authorBarker, David
dc.contributor.authorFors, Angelica
dc.contributor.authorLindgren, Emelie
dc.contributor.authorOlesund, Axel
dc.contributor.departmentChalmers tekniska högskola / Institutionen för mikroteknologi och nanovetenskapsv
dc.contributor.departmentChalmers University of Technology / Department of Microtechnology and Nanoscienceen
dc.date.accessioned2019-07-03T13:52:30Z
dc.date.available2019-07-03T13:52:30Z
dc.date.issued2015
dc.description.abstractAccess to clean water is a necessity for humans, but despite today's advanced treatment of drinking water there are still many harmful molecules left when the water is to be used. Current water purifying methods are insufficent and thus, there is need for more research in the area. This study therefore examines if graphene oxide could be used to remove perfluorinated substances and trihalomethanes from drinking water. The study has been carried out using quantum mechanical calculations to examine the binding energies between the harmful molecules and graphene oxide. The calculations are based on Density Functional Theory which numerically calculates the energy of an atomic scale system. The study's results are entirely based on calculations done by software designed for that purpose and could be the basis for further research in the area. The results indicate that the absolute value of the binding energies between graphene oxide and the investigated molecules are in the range of 400-1200 meV. These binding energies are similar to the binding energies from other studies where adsorption onto graphene oxide has been investigated, indicating that graphene oxide has the potential to separate the molecules of interest from the water. Significant contribution to the binding energies comes from hydrogen bonding which occurs between the graphene oxide's functional groups and the hydrogen and fluorine atoms of the molecules. To verify that graphene oxide can actually be used as a water purifier it is necessary to perform calculations that include a water environment and to carry out experimental measurements.
dc.identifier.urihttps://hdl.handle.net/20.500.12380/232741
dc.language.isoswe
dc.setspec.uppsokPhysicsChemistryMaths
dc.subjectLivsvetenskaper
dc.subjectMaterialvetenskap
dc.subjectNanovetenskap och nanoteknik
dc.subjectGrundläggande vetenskaper
dc.subjectHållbar utveckling
dc.subjectKemisk fysik
dc.subjectDen kondenserade materiens fysik
dc.subjectBeräkningsfysik
dc.subjectFysikalisk kemi
dc.subjectVattenbehandling
dc.subjectNanoteknik
dc.subjectLife Science
dc.subjectMaterials Science
dc.subjectNanoscience & Nanotechnology
dc.subjectBasic Sciences
dc.subjectSustainable Development
dc.subjectChemical physics
dc.subjectCondensed Matter Physics
dc.subjectComputational physics
dc.subjectPhysical Chemistry
dc.subjectWater Treatment
dc.subjectNano Technology
dc.titleBeräkningar av bindningsenergier mellan grafenoxid och vattenföroreningar med Density Functional Theory: En inledande studie för utvärdering av grafenoxid som vattenrenare
dc.type.degreeExamensarbete för kandidatexamensv
dc.type.degreeBachelor Thesisen
dc.type.uppsokM2
local.programmeKemiteknik med fysik 300 hp (civilingenjör)
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