Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Datorsimuleringar av modifierade cellulosafibriler
KTH, School of Chemical Science and Engineering (CHE).
KTH, School of Chemical Science and Engineering (CHE).
KTH, School of Chemical Science and Engineering (CHE).
2015 (Swedish)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesisAlternative title
Computer simulations of modified cellulose nanofibrils (English)
Abstract [en]

The purpose of this study is to observe what modifying the surface of cellulose nanofibrils may imply for their interactions with a surrounding saline aqueous solution. This will be studied by using GROMACS, a molecular dynamic simulation software. In particular, we will analyse the modified surfaces hydrophilicity compared to native nanocellulose. This will subsequently have an impact on the nanofibrils readiness to aggregate to one another and disperse in the solution.

Specifically two types of surface modifications will be studied, sulfonation and carboxy- lation. The hydrophilicity of the surfaces will be determined by analysing the density profiles of the systems wherein the modified surfaces interacts with the aqueous solutions. Also, the energies from the interactions of the simulated systems will be studied.

We concluded that both modifications increases the surfaces interactions with the sur- rounding solution. Modifying the surface of the cellulose nanofibril with sulfonate will increase the surfaces attraction towards water and may provide the best rate of dispersion in aqueous solutions and best prohibit aggregation. Carboxylation of the surface provides similar hydrophilic results as the sulfonation but not as prevalent.

Place, publisher, year, edition, pages
2015. , 29 p.
Keyword [en]
Modified cellulose, Computer simulations, Molecular Dynamics, GROMACS, Dispersion
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-173482OAI: oai:DiVA.org:kth-173482DiVA: diva2:853152
Available from: 2015-09-11 Created: 2015-09-11 Last updated: 2015-09-11Bibliographically approved

Open Access in DiVA

fulltext(5556 kB)114 downloads
File information
File name FULLTEXT01.pdfFile size 5556 kBChecksum SHA-512
236c314acbf4c79a88ab55b240f7e1b7de537140f24892d05dc6918d17850c559037ab934dfdb43046adb06f9e0d7154bd17bd92067d7b4679e8084faccb3889
Type fulltextMimetype application/pdf

By organisation
School of Chemical Science and Engineering (CHE)
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 114 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

urn-nbn

Altmetric score

urn-nbn
Total: 125 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf