Title:	Thermodynamic properties for Chemical Looping
DNr:	NAISS 2025/22-1133
Project Type:	NAISS Small Compute
Principal Investigator:	Jonatan Gastaldi <gastaldi@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2025-08-29 – 2026-09-01
Classification:	10407
Keywords:

Abstract

This project aims to investigate the thermodynamic properties of materials relevant to chemical looping processes, with a focus on oxygen transport and stability under varying conditions. The calculations will primarily be performed using CPU resources for density functional theory (DFT) and phonon-based thermodynamic modeling. Additionally, the project will explore the potential of GPU-accelerated workflows to enhance computational efficiency and enable larger-scale simulations and use molecular dynamics. The outcomes will aim to contribute to a deeper understanding of material behavior in energy conversion applications.