MD-simulations of thermoplastic lignocellulose and other biopolymers

NAISS 2024/5-225


NAISS Medium Compute

Principal Investigator:

Fritjof Nilsson


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



The overall goal of the project is to use Molecular Dymamics (MD) and other simulation techniques to predict and explain the properties of different biopolymers in order to develop improved biobased thermoplastic polymers from lignocelluose and other renewable resources. One PhD student (Patric Elf) will work full time on performing such simulations during this year (2023). As part of the project we are currently examining how the degree of ring-openings in chemically modified amorphous cellulose (i.e. dialcohol cellulose) affects the thermoplastic properties of the materials at different temperatures and humidities, with promising results. In parallel we are developing novel MD-techniques for assessing e.g. the viscosity of polymers, since the currently available methods are not very efficient for macromolecular materials. Finally, we will also analyse a few other promising biopolymers, like chitosan.