Germain Salvato Vallverdu

About

Associate professor at the University of Pau & Pays Adour, I am a specialist in theoretical chemistry, molecular modeling and numerical simulations at IPREM institute: Institut des Sciences Analytiques et de Physico-Chimie pour l’Environnement et les Matériaux. My research activities, in physical-chemistry, concern the understanding of macroscopic phenomena such as reactivity, thermochemistry or spectroscopy from a microscopic description of matter. Bridging the gap between the microscopic and the macroscopic worlds in order to explain the behavior of systems is the main phylosophy of my research activity. To that end, I implement and combine molecular and numerical simulation methodologies at different time or space scales in order to catch the whole complexity of the system and the processes of interest.

Publications

ORCID

Publons

Development and scientific softwares

Throughout my research and teaching activities I produce numerical ressources and develop scientific programs, libraries or softwares. Most of them are available on the following websites:

GitHub

Gitlab

Highlighted projects:

Pymatgen - Python Material Genomics

Use python to implement new features for high throughput production and analyzes of quantum chemistry simulations: http://pymatgen.org/team.html
Mass Spectrometry Imaging Software (LA-ICP MS)

Plotly-Dash web application: Chemical mapping imaging and data exploration https://pychemapps.univ-pau.fr/icpms/
Mosaïca - A nano-materials constructor

Plotly-Dash web application to visualize structural data https://pychemapps.univ-pau.fr/mosaica/
Mammoth - A molecular force field optimizer

Algorithms for efficient optimization of force-field parameters https://mammoth_uppa.gitlab.io/

Bio-degradation of organic compounds

Consequently to human activity, organic compounds may be found in groundwater or surface water. The degradation processes of this compounds is a major concern either to obtain clean water or to control the exploitation of ground ressources. We need to identify and understand the bio-degradation mechanisms in order to design new chemicals easily removable from environment. Molecular simulations and reactive molecular dynamics are used to investigate the degradation processes of this compounds by enzymatic or biomimetic compounds.

Biological systems
Molecular Dynamics, Reactive Molecular Dynamics

Petroleum chemistry and complex matrices

In crude oil and more generally petroleum chemistry, the industry needs to know and predict the composition and the behavior of large and complex matrices. In that scope, molecular simulations are able to investigate the aggregation processes, the diffusion mechanisms and the thermodynamic properties of systems of interest under various thermodynamic conditions or chemical-physics conditions. In collaboration with industrial partners, we develop and enforce molecular Simulations adapted to the investigation of these systems in order to draw a cartography of complex matrices in crude oil.

Molecular Dynamics
Force Field development
Reactive Force Field

Energy storage materials

IPREM institute is part of the Electrochemical Energy Storage RS2E. In this context, In collaboration with surface science caracterization experiments, I contribute to research projects concerning the surface reactivity of cathode materials for Li-ion batteries and supercapacitors. The aim of these projects is to understand the reactivity and the electronic processes taking place at the surface of materials as a function of morphology or the composition of the materials.

Solid state quantum chemistry
Coupled studies between experiemental and theoretical approaches.
Surface reactivity
Surfaces and interfaces electronic properties

Teaching activities

As associate professor I teach chemical-physics subjects and programming languages at the university from first year to master degrees. I also contribute to professional and PhD formations in relation with programming languages, numerical simulations and bibliographic tools (Zotero, LaTeX).

I used to develop new learning methodologies, such as problem base learning. These approaches allows to enforce the autonomy and adaptability of learners face to issues or questions they have to solve and permits a better management of heterogeneous groups. In parallel, I am strongly involve in the development of new information and communication technologies for education.