Computational Studies of Mineral Surface Reactivity

NAISS 2024/5-248


NAISS Medium Compute

Principal Investigator:

Jean-François Boily


Umeå universitet

Start Date:


End Date:


Primary Classification:

10506: Geochemistry

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10404: Inorganic Chemistry



Our computational efforts aim to elucidate molecular-scale details of interactions of mineral surfaces with their surroundings using molecular dynamics. Examples include interactions with liquid and gaseous water, electrolyte ions and emerging contaminants, such as pharmaceutical compounds. Almost all of our publications bridge these calculations with experiments, which are also collected in our laboratory. On the computational front, we chiefly make use of (1) GROMACS and (2) GAUSSIAN to resolve mineral/water/solute/gas interactions, alongside a suite of other analysis programs This research is funded by a grant from the Swedish Research Council (VR 2020-04853) and FORMAS (2022-01246). The VR project is the fourth cycle of VR projects granted to me laboratory since its inception in 2009. Access to SNIC computers (e.g. Akka, Sarek, Kebnekaise) secured so far a stream of peer-reviews articles form our group since the early 2010's Throughout the years, our calculations have become more ambitious and transitioned from simple cases slabs of ideally flat mineral surfaces to more demanding systems of clusters of single nanoparticles. Thematically, this proposal is a continuation of our previous "SNIC 2022/5-430" project. It however makes leaps in terms of system size and questions investigated. We plan to run new simulations to understand how surface defects on entire nm-sized nanoparticles impact the spatial distribution of nm-thick water films, and the solutes they host. Additionally, we will study mineral-induced ice nucleation in these systems. Because we are looking for rare events, this will requires simulations of several hundreds of nanoseconds at small time steps. Following our publication track record of the past years, we anticipate that this work will generate new peer-reviewed articles as of year 2024. All articles duly acknowledge the support of NAISS.