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Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene

Jonas Ericsson ; Teodor Husmark ; Christoffer Mathiesen ; Benjamin Sepahvand ; Øyvind Borck ; Linda Gunnarsson ; Pär Lydmark ; Elsebeth Schröder (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik)
PLoS ONE (1932-6203). Vol. 11 (2016), 8, p. e0159168.
[Artikel, refereegranskad vetenskaplig]

To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research.

Supporting information: We describe how the student calculations are simplified, to allow for the calculations to finish in the one week available for the students, at the same time keeping a reasonable quality of the results. doi:10.1371/journal.pone.0159168.s001

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Denna post skapades 2016-09-09. Senast ändrad 2016-09-30.
CPL Pubid: 241574


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