Surface modification effects on nanocellulose – molecular dynamics simulations using umbrella sampling and computational alchemy
Pan Chen, Giada Lo Re, Lars A. Berglund, Jakob Wohlert
Abstract
Topochemical modification of nanocellulose particles, in particular acetylation, is commonly used to reduce hygroscopicity and improve their dispersibility in non-polar polymers.
Topics & Concepts
NanocelluloseMolecular dynamicsSurface modificationPolymerMaterials scienceNanotechnologyPolarChemical engineeringChemical physicsPolymer scienceChemistryComputational chemistryComposite materialCelluloseOrganic chemistryPhysical chemistryPhysicsEngineeringAstronomyAdvanced Cellulose Research StudiesMaterial Properties and ProcessingPickering emulsions and particle stabilization