Computer simulation of reaction-induced self-assembly of cellulose via enzymatic polymerization

Toshihiro Kawakatsu, Hirokazu Tanaka, Satoshi Koizumi, Takeji Hashimoto

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

We present a comparison between results of computer simulations and neutron scattering/electron microscopy observations on reaction-induced self-assembly of cellulose molecules synthesized via in vitro polymerization at specific sites of enzymes in an aqueous reaction medium. The experimental results, obtained by using a combined small-angle scattering (SAS) analysis of USANS (ultra-SANS), USAXS (ultra-SAXS), SANS (small-angle neutron scattering), and SAXS (small-angle x-ray scattering) methods over an extremely wide range of wavenumber q (as wide as four orders of magnitude) and of a real-space analysis with field-emission scanning electron microscopy elucidated that: (i)the surface structure of the self-assembly in the medium is characterized by a surface fractal dimension of Ds ≤ 2.3 over a wide length scale (∼30nm to ∼30νm); (ii)its internal structure is characterized by crystallized cellulose fibrils spatially arranged with a mass fractal dimension of Dm ≤ 2.1. These results were analysed by Monte Carlo simulation based on the diffusion-limited aggregation of rod-like molecules that model the cellulose molecules. The simulations show similar surface fractal dimensions to those observed in the experiments.

Original languageEnglish
Article numberS20
JournalJournal of Physics Condensed Matter
Volume18
Issue number36
DOIs
Publication statusPublished - 2006 Sep 13

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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