MD-simulations of thermoplastic lignocellulose and other biopolymers
Title: MD-simulations of thermoplastic lignocellulose and other biopolymers
DNr: NAISS 2024/5-225
Project Type: NAISS Medium Compute
Principal Investigator: Fritjof Nilsson <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2024-04-29 – 2025-05-01
Classification: 20403 20503 20903


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.