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Interactions of cellulose and aromatic organic molecules modelled with density functional theory: A computational study
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
2015 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

In this study, the interaction energies between aromatic organic molecules (AOMs) and cellulose are explored using density functional theory (DFT) through the software SIESTA and the exchange-correlational functional VDW-DRSLL. Three AOMs will be modelled: benzene, benzamide and benzoic acid. Firstly, the interaction energies of the dimers of the AOMs are determined. Then, the obtained interaction energies of the cellulose-AOM complexes are compared to the former in order to decide which interaction is stronger. It is found that the studied AOMs are more likely to interact with cellulose than with another identical monomer; benzamide has the highest propensity to interact, followed by benzoic acid and benzene. Furthermore, for all interaction energy calculations a counterpoise correction term will be introduced as an addition to the SIESTA optimisation and it will be shown that without this correction the acquired energy minima will deviate significantly from accepted values from previous studies.

Place, publisher, year, edition, pages
2015. , 38 p.
TVE, TVE 15 046 juni
Keyword [en]
cellulose, aromatic organic molecules, interactions, siesta, VDW functional, counterpoise correction
National Category
Nano Technology
URN: urn:nbn:se:uu:diva-254596OAI: oai:DiVA.org:uu-254596DiVA: diva2:818968
Educational program
Master Programme in Engineering Physics
Available from: 2015-06-23 Created: 2015-06-09 Last updated: 2015-10-15Bibliographically approved

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Bjärnhall Prytz, Nicklas
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