Title:	Structure and morphology of conductive and biopolymers
DNr:	LiU-compute-2022-21
Project Type:	LiU Compute
Principal Investigator:	Igor Zozoulenko <igor.zozoulenko@liu.se>
Affiliation:	Linköpings universitet
Duration:	2022-07-01 – 2023-07-01
Classification:	10403
Homepage:	http://liu.se/loe
Keywords:

Abstract

Conductive polymers and their composites utilizing biopolymers such as cellulose are abundant and environmentally friendly materials for new generation of large-scale energy storage and organic electronics devices. In contrast to other fields of material research where computational material modelling and design have already become a standard tool complimentary to the experimental research, theoretical understanding of conductive polymers and cellulose is only on early stages of development. In the present project we will develop computational predictive models that will provide a platform for the rational design of these material and corresponding devices for applications in energy storage and organic electronics. This includes modelling of the intrinsic capacitance of polymeric films, multi-scale simulations of electric behaviour of polymer/nanocellulose composites, and modelling of morphology and ionic diffusion in nanocellulose membranes. The present research project will be performed in a tight collaboration with the experiment where the obtained theoretical results will help to understand and guide the material and device design for better and enhanced performance.. The research is supported by grants from KWA, VR and Energimyndigheten, Digital Celluloce Center, Åforsk, EU and others. Currently, our group includes 6 postdocs and 4 Ph.D. students all working on various aspects of project.