Cellulose ring openings effect on thermoplastic properties
Title: Cellulose ring openings effect on thermoplastic properties
DNr: NAISS 2023/22-496
Project Type: NAISS Small Compute
Principal Investigator: Patric Elf <pelf@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-04-26 – 2024-05-01
Classification: 10406


The focus of this project will be to use molecular dynamics (MD) simulations to investigate different types of modifications done to cellulosic materials, mainly ring openings and to see how these effect the thermoplastic properties, which are important when considering their use as replacements for contemporary plastics made from fossil sources. The main points will be to use different types of modifications to compare the different modifications thermoplastic responses. Work has been done successfully with dialcohol ring openings, which leads to interest in if other types of ring openings or modifications may be preferable or have better thermoplastic properties after modification. Depending on the computational load or time available, water contents and varying different temperatures will also be included, as well as simulations of systems containing lignin.