ESR9 - Nanoscale Modelling of Natural Fibres

Name: Ali Khodayari

ESR no.: 9

Description of the IRP:

Investigation of the governing mechanisms controlling the fibre bond strength at the atomistic (AA) and coarse-grained (CG) scales. The aim is to model the plant cell walls, consisting of cellulose, hemicellulose, lignin, and water at different scales, and study the mechanical properties of the fibrils. To this end, molecular dynamics simulations are being exploited. A proper force field for modelling carbohydrate must be chosen, and configurations have to be modelled using sufficient packages. Results  of the atomistic simulations at few nano-meters/seconds are inputs for parametrization of the CG force fields, to be used for higher scale simulations. The CG modelling is our key element in joining our results to the ones done by other partners of FibreNet at continuum scales.


  • Molecular Dynamics Simulations, Multiscale modelling, Natural Fibres, Fibre structural mechanics

About the ESR:

He finished his B.Sc. in Mechanical Engineering in 2009 at Islamic University of Shiraz, Iran. He did his M.Sc. at Politecnico di Torino, Italy during the years 2013-2017. He spent more than a year at the Department of Energy, Multi-scale Simulation Laboratory (SMaLL), as a Graduate Research Assistant. Currently, he is a Ph.D. Research Associate at CMG group of the Department of Materials Engineering, KU Leuven, under the supervision of Prof. David Seveno.

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