Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iβ

Fernando L. Dri, Xiawa Wu, Robert J. Moon, Ashlie Martini, Pablo D. Zavattieri

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Molecular dynamics simulation is commonly used to study the properties of nanocellulose-based materials at the atomic scale. It is well known that the accuracy of these simulations strongly depends on the force field that describes energetic interactions. However, since there is no force field developed specifically for cellulose, researchers utilize models parameterized for other materials. In this work, we evaluate three reactive force field (ReaxFF) parameter sets and compare them with two commonly-used non-reactive force fields (COMPASS and GLYCAM) in terms of their ability to predict lattice parameters, elastic constants, coefficients of thermal expansion, and the anisotropy of cellulose Iβ. We find that none is able to accurately predict these properties. However, for future studies focused on a given property, this paper presents the information needed to identify the force field that will yield the most accurate results.

Original languageEnglish (US)
Pages (from-to)330-340
Number of pages11
JournalComputational Materials Science
Volume109
DOIs
StatePublished - Aug 11 2015

Fingerprint

Cellulose
Force Field
cellulose
field theory (physics)
Mechanical Properties
mechanical properties
Mechanical properties
evaluation
Prediction
Evaluation
Elastic constants
predictions
Lattice constants
Thermal expansion
Molecular dynamics
Anisotropy
Computer simulation
COMPASS (programming language)
Coefficient of Thermal Expansion
Predict

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Dri, Fernando L. ; Wu, Xiawa ; Moon, Robert J. ; Martini, Ashlie ; Zavattieri, Pablo D. / Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iβ. In: Computational Materials Science. 2015 ; Vol. 109. pp. 330-340.
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Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iβ. / Dri, Fernando L.; Wu, Xiawa; Moon, Robert J.; Martini, Ashlie; Zavattieri, Pablo D.

In: Computational Materials Science, Vol. 109, 11.08.2015, p. 330-340.

Research output: Contribution to journalArticle

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AU - Zavattieri, Pablo D.

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AB - Molecular dynamics simulation is commonly used to study the properties of nanocellulose-based materials at the atomic scale. It is well known that the accuracy of these simulations strongly depends on the force field that describes energetic interactions. However, since there is no force field developed specifically for cellulose, researchers utilize models parameterized for other materials. In this work, we evaluate three reactive force field (ReaxFF) parameter sets and compare them with two commonly-used non-reactive force fields (COMPASS and GLYCAM) in terms of their ability to predict lattice parameters, elastic constants, coefficients of thermal expansion, and the anisotropy of cellulose Iβ. We find that none is able to accurately predict these properties. However, for future studies focused on a given property, this paper presents the information needed to identify the force field that will yield the most accurate results.

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