Multi-scale simulations of electrochemical energy storage systems
Kemijski inštitut (KI) pripravlja v četrtek, 17. novembra 2022 ob 13. uri Preglov kolokvij z ugledno predavateljico dr. Céline Merlet, Université Tolouse 3 – Paul Sabatier Batiment CIRIMAT Tolouse, Francija. Govor bo o vprašanjih, kako napredek pri razvoju sistemov za shranjevanje energije ovira naše pomanjkanje razumevanja mikroskopskih mehanizmov, ki določajo njihovo delovanje, saj imajo pojavi na atomistični lestvici posledice na makroskopske lastnosti.)
Progress in the development of energy storage systems is hampered by our lack of understanding of the microscopic mechanisms that determine their performance. The key issue is that phenomena on the atomistic scale have consequences on macroscopic properties. In particular, the effects of ionic confinement and diffusion are crucial for device performance, yet experiments that probe such properties locally are challenging and difficult to interpret. Here, I will focus on carbon-carbon supercapacitors which store energy through ion adsorption at the electrode surface. To understand such systems, it is essential to characterise finely the materials used and the properties of the fluid adsorbed. However, in order to screen materials, computationally efficient methods are needed. I will present insights from two approaches: i) molecular simulations which provide a microscopic understanding of the charging mechanisms and ii) a mesoscopic model we develop, 10,000 times faster than molecular simulations, for the prediction of electrochemical performance.