Projet ANR JCJC 2019 porté par Merlin Méheut
Calcium (Ca) is an essential nutrient in biology, and key element in natural, biogeochemical carbon sequestration. Despite advances in Ca isotope biogeochemistry, Ca dynamics in the Critical Zone are not well understood. The FILi-CaBeSo project will represent a breakthrough in our understanding of the isotope fractionation mechanisms of dissolved species at equilibrium, with application to the behavior of calcium in the soil system.
We will develop a (numerically affordable) methodological scheme to predict the isotopic fractionation properties of dissolved species, from an atomistic approach, 1) not requiring the harmonic approximation, so as to overcome the challenges posed by the dynamic behavior of solutions, and 2) based on a first-principles, or ab initio, modeling of atomic bonding (i.e. not based on empirical energy potentials), so as to ensure an application to virtually any aqueous species. To this aim, the present project relies on the interplay of several innovative numerical approaches. In particular, atomic interactions will be described by empirical potentials or by an ab initio approach, and various molecular dynamics schemes will be used.
Research Team
Merlin Méheut, aka Herr Professor
Hugo Moison, FILi-CaBeSo PhD student
Julie Aufort, FILi-CaBeSo Postdoctoral Researcher