Skip to Main Content
U.S. Forest Service
Caring for the land and serving people

United States Department of Agriculture

Home > Search > Publication Information

  1. Share via EmailShare on FacebookShare on LinkedInShare on Twitter
    Dislike this pubLike this pub

    Description

    Cellulose nanocrystals, a potential base material for green nanocomposites, are ordered bundles of cellulose chains. The properties of these chains have been studied for many years using atomic-scale modeling. However, model predictions are difficult to interpret because of the significant dependence of predicted properties on model details. The goal of this study is to begin to understand these dependencies. We focus on the investigation on model cellulose chains with different lengths and having both periodic and nonperiodic boundary conditions, and predict elasticity in the axial (chain) direction with three commonly used calculation methods. We find that chain length, boundary conditions, and calculation method affect the magnitude of the predicted axial modulus and the uncertainty associated with that value. Further, the axial modulus is affected by the degree to which the molecule is strained. This result is interpreted in terms of the bonded and nonbonded contributions to potential energy, with a focus on the breaking of hydrogen bonds during deformation.

    Publication Notes

    • We recommend that you also print this page and attach it to the printout of the article, to retain the full citation information.
    • This article was written and prepared by U.S. Government employees on official time, and is therefore in the public domain.

    Citation

    Wu, Xiawa; Moon, Robert J.; Martini, Ashlie. 2011. Calculation of single chain cellulose elasticity using fully atomistic modeling. Tappi Journal. 10(4): 37-42.

    Keywords

    Cellulose, nanocrystals, crystallization, nanotechnology, cellulose fibers, mechanical properties, nanostructured materials, elasticity, modulus of elasticity, microstructure, flexure, composite materials, uncertainty, atoms, models, deformations, strains, stresses, molecular structure, molecules, mathematical models, crystalliine cellulose

    Related Search


    XML: View XML
Show More
Show Fewer
Jump to Top of Page