Predicting conductivity of electrolytes for energy storage devices using Debye-Hückel-Onsager theory and Quantum Cluster Equilibrium method

• Applicant: Dr. Jamoliddin Khanifaev
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 565990327

The objective of the proposed project is to predict and characterize properties of electrolytes using combination of modern computational and analytical tools. It is important to predict physico-chemical properties of electrolytes because this will help practitioners in designing and optimizing novel electrochemical devices. Efficient electrochemical storage devices are the key element for the green economy transformation and resolution of energy crisis. In this project we will generate physical parameters, such ionic radii, Debye screening lengths and other structural parameters using molecular dynamics and ab-initio molecular dynamics simulations. These parameters will be used as an input for the extended Debye-Hückel-Onsager theory which will enable pre-diciting the key property of electrolytes, namely, electrical molar conductivity as a function of ionic concentration. Additionally, Quantum Cluster Equilibrium method will be utilized to obtain electrolytes dissociation constants and acid concentrations, and their explicit relation to the conductivity will be established. Initially simple aqueous hydrochloric and formic acids will be investigated, because they are the prototypes of strong and weak acids respectively. Factors, such as ion pairing and dissociation, affecting the conductivity of both systems at a full range of concentrations will be determined and differentiated for strong and weak acid. A robust and reliable computational and theoretical workflow for prediction of physico-chemical properties of electrolytes, in the context of the energy storage devices, will be established. This workflow will be applied to the case of potentially novel functional electrolytes and will be be made publicly available.

• DFG Programme: WBP Position