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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Version 1.4 - published on 03 Sep 2014

doi:10.4231/D3N58CM7S 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.

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Researchers should cite this work as follows:

  • Mateo Gómez Zuluaga; Robert J. Moon; Fernando Luis Dri; Pablo Daniel Zavattieri (2014), "Crystalline Cellulose - Atomistic Toolkit," http://nanohub.org/resources/ccamt. (DOI: 10.4231/D3N58CM7S).

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