Surface modification effects on nanocellulose – molecular dynamics simulations using umbrella sampling and computational alchemy

Author:

Chen Pan12345ORCID,Lo Re Giada678910ORCID,Berglund Lars A.111213910ORCID,Wohlert Jakob111213910ORCID

Affiliation:

1. Beijing Engineering Research Center of Cellulose and its Derivatives

2. School of Materials Science and Engineering

3. Beijing Institute of Technology

4. Beijing 100081

5. China

6. Department of Industrial and Materials Science

7. Chalmers University of Technology

8. SE-41296 Gothenburg

9. Sweden

10. Wallenberg Wood Science Center

11. Department of Fiber and Polymer Technology

12. KTH Royal Institute of Technology

13. SE-10044 Stockholm

Abstract

Topochemical modification of nanocellulose particles, in particular acetylation, is commonly used to reduce hygroscopicity and improve their dispersibility in non-polar polymers.

Funder

Knut och Alice Wallenbergs Stiftelse

Natural Science Foundation of Beijing Municipality

Vetenskapsrådet

H2020 European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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