Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water

Cellulose

Volumn 23, Issue 6, 2016, Pages 3449-3462

  Paajanen, Antti ^a   Sonavane, Yogesh ^b   Ignasiak, Dominika ^c   Ketoja, Jukka A ^a   Maloney, Thaddeus ^b   Paavilainen, Sami ^c  

^a VTT TECHNICAL RESEARCH CENTRE OF FINLAND   (Finland)

^b AALTO UNIVERSITY   (Finland)

^c TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

Cellulose nanofibril; Electrostatic interaction; Functionalization; Molecular dynamics; TEMPO oxidation

Indexed keywords

CARBOXYLATION; CELLULOSE; COULOMB INTERACTIONS; ELECTROSTATICS; NANOFIBERS; OXIDATION;

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; ELECTROSTATIC CONTRIBUTIONS; ELECTROSTATIC MODELING; FUNCTIONALIZATIONS; MOLECULAR DYNAMICS SIMULATIONS; NANOFIBRIL; POTENTIAL OF MEAN FORCE; TEMPO OXIDATIONS;

MOLECULAR DYNAMICS;

EID: 84988910143     PISSN: 09690239     EISSN: 1572882X     Source Type: Journal    
DOI: 10.1007/s10570-016-1076-x     Document Type: Article

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