Lignin structures as revealed by molecular dynamics simulations

NAISS 2023/5-358


NAISS Medium Compute

Principal Investigator:

Mikael Hedenqvist


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

20403: Polymer Technologies

Secondary Classification:

20503: Paper, Pulp and Fiber Technology

Tertiary Classification:

20903: Bio Materials



In this project, we intend to investigate structural and wet properties of lignin. As a complex class of molecules, the structure needs to be further understood. We intend on using Molecular Dynamics (MD) simulations and other simulation techniques to investigate structural properties, by first making models, which will vary in degree of cross-linkages and branching, to see how that affects the properties. We intend to use a rough set of moieties within lignin and use this as a template for our models. This is of great interest, as different degrees of cross-linkages will give rise to different properties, for instance, for a sorbent it may be beneficial to have a lot of branching, while the opposite will be true for an impermeable membrane. With this we may then be able to compare experimental data, which can indicate, or give an estimate of the actual structure of certain lignin types.