On the Use of Molecular Dynamics Simulations for Elucidating Fine Structural, Physico-Chemical and Thermomechanical Properties of Lignocellulosic Systems: Historical and Future Perspectives

On the Use of Molecular Dynamics Simulations for Elucidating Fine Structural, Physico-Chemical and Thermomechanical Properties of Lignocellulosic Systems: Historical and Future Perspectives

The use of Molecular Dynamics (MD) simulations for predicting subtle structural, thermomechanical and related characteristics of lignocellulosic systems is studied. A historical perspective and the current state of the art are discussed. The use of parameterised MD force fields, scaling up simulatio...

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Bibliographic Details
Main Authors: Krishnamurthy Prasad, Mostafa Nikzad, Shammi Sultana Nisha, Igor Sbarski
Format: Article
Language:English
Published: MDPI AG 2021-02-01
Series:Journal of Composites Science
Subjects:
molecular dynamics
lignocellulosics
lignin
cellulose
force fields
high performance computing
Online Access:https://www.mdpi.com/2504-477X/5/2/55

Internet

https://www.mdpi.com/2504-477X/5/2/55

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