Molecular Dynamics Study of Cellulose Nanofiber Alignment under an Electric Field.

ABSTRACT: The alignment of cellulose by an electric field is an interesting subject for cellulose material processing and its applications. This paper reports an atomistic molecular dynamics simulation of the crystalline cellulose nanofiber (CNF) model in varying electric field directions and strengths. GROMACS software was used to study crystalline cellulose 1β consisting of 18 chains in an aqueous environment at room temperature, and an electric field was applied along the cellulose chain direction and the perpendicular direction with varying field strength. The root-mean-square displacement, radius of gyration, end-to-end length, and hydrogen bond population of the crystalline CNF model were analyzed to determine the effects of the applied electric field on the structure of the CNF model. The res

SUBMITTER: Muthoka RM 

PROVIDER: S-EPMC9101420 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature