Welcome to the Consta Computational Chemistry Lab

Previous Next

Our research program seeks to push the boundaries of chemistry by advancing the fundamental understanding of chemical mechanisms under confinement. Droplets provide a particularly important and versatile example of confined environments. At these length scales, surface effects dominate, making interfacial chemistry a central focus of our work.

We investigate a broad range of phenomena in droplets, including:

• Ion transport processes in droplets found in both natural and anthropogenic aerosols, as well as in ionization methods used in mass spectrometry

• The supercooled state of water within droplets

• Reaction acceleration in confined droplet environments

• Conformational changes and charging mechanisms of macroions (e.g., proteins and nucleic acids) in droplets and their relationship to their behavior in bulk solution

• The evolution of chemical reactivity and physical properties as a function of droplet size, from the micrometer scale down to nanometer dimensions

• Usage of a droplet as a model for transport processes in a biological cell

To address these challenges, we have developed a suite of multiscale modeling approaches that integrate continuum descriptions, atomistic simulations, quantum ab initio methods, and numerical solutions of electrostatic equations.

A direct outcome of this research is an improved understanding of the physical and chemical processes occurring in atmospheric aerosols, providing guidance for experimental design in mass spectrometry and for the interpretation of experimental data. One of our major achievements has been the elucidation of the mechanism of electrospray ionization, a widely used technique often coupled with mass spectrometry. Key findings include the formation of Rayleigh jets in charged droplets; the emergence of distinct chemical environments within conical protrusions on highly charged droplet surfaces; the formation of an excess-charge surface layer, which serves as the droplet analogue of the electrical double layer; and the mechanisms governing the charging of proteins and nucleic acids.

We are looking for passionate new PhD students and Postdocs to join the team (more info) !