Crystalline Cellulose - Atomistic Toolkit

By Mateo Gómez Zuluaga1; Robert J. Moon2; Fernando Luis Dri3; Pablo Daniel Zavattieri3

1. EAFIT University, Medellín, Colombia 2. US Forest Service 3. Purdue University

Crystalline Cellulose - Atomistic Toolkit

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Archive Version 1.3
Published on 05 Aug 2013
Latest version: 1.4. All versions

doi:10.4231/D35T3G03B cite this

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Abstract

This utility is capable of modeling crystalline cellulose of different sizes and shapes, ranging from single chains to fully-sized crystals. A simple but very powerful graphical user interface allows generating and visualizing the desire crystalline structure. A seamless integration with LAMMPS simulation package gives full atomistic simulation capabilities with trajectory visualization (Jmol) and relevant thermodynamic information. [1] Atomic coordinates extracted from Nishiyama et al. 2002 for cellulose Ib.

Cite this work

Researchers should cite this work as follows:

  • Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri (2014), "Crystalline Cellulose - Atomistic Toolkit," https://nanohub.org/resources/ccamt. (DOI: 10.4231/D35T3G03B).

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Tags

  1. cellulose nanocrystals
  2. CNC
  3. crystalline cellulose
  4. molecular dynamics (MD)
  5. nano/bio