MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

Cesar A. Lopez, Giovanni Bellesia, Antonio Redondo, Paul Langan, Shishir P. S. Chundawat, Bruce E. Dale, Siewert J. Marrink, S. Gnanakaran*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

32 Citations (Scopus)

Abstract

Commercial-scale biofuel production requires a deep understanding of the structure and dynamics of its principal target: cellulose. However, an accurate description and modeling of this carbohydrate structure at the mesoscale remains elusive, particularly because of its overwhelming length scale and configurational complexity. We have derived a set of MARTINI coarse-grained force field parameters for the simulation of crystalline cellulose fibers. The model is adapted to reproduce different physicochemical and mechanical properties of native cellulose I beta. The model is able not only to handle a transition from cellulose I beta to another cellulose allomorph, cellulose IIII, but also to capture the physical response to temperature and mechanical bending of longer cellulose nanofibers. By developing the MARTINI model of a solid cellulose crystalline fiber from the building blocks of a soluble cellobiose coarse-grained model, we have provided a systematic way to build MARTINI models for other crystalline biopolymers.

Original languageEnglish
Pages (from-to)465-473
Number of pages9
JournalThe Journal of Physical Chemistry B
Volume119
Issue number2
DOIs
Publication statusPublished - 15-Jan-2015

Keywords

  • X-RAY
  • LIGNOCELLULOSIC BIOMASS
  • NATIVE CELLULOSE
  • ELASTIC-MODULUS
  • FORCE-FIELD
  • I-BETA
  • INTERCONVERSION
  • TRANSFORMATION
  • SPECTROSCOPY
  • PRETREATMENT

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