Marco Bertani

Marco Bertani was born in Correggio (RE), July 13, 1994. He received his bachelor's degree in Chemistry at the University of Modena and Reggio Emilia in 2017 with a thesis titled "Synthesis and Characterization of new targeting vectors for diagnostic applications".

He received his Master's degree in Chemical Sciences at the University of Modena and Reggio Emilia in 2019 with a thesis titled "A combined MAS NMR and MD investigation of the structure of magnesium aluminoborosilicate glasses". During his master's, she spent six months at CEA Paris-Saclay (France), Commissariat à l'Ènergie Atomique, under the supervision of tutor Dr. Thibault Charpentier working on magnesium-containing boroaluminosilicate glasses suitable for nuclear waste confinement combining atomistic simulations and NMR spectroscopy [1,2].

From February to July 2020 he got a research grant to develop a new interatomic classical potential for the simulation of oxide glasses and crystals starting from the widely used PMMCS force field and publishing the new BMP potential [3].

He is concluding (2024) his Ph.D. started in 2020 at the University of Modena and Reggio Emilia under the supervision of Prof. Alfonso Pedone. During this period, he exploited several machine-learning techniques for the computational simulation of oxide glasses extending the BMP potential to boron-containing glasses [4], producing a machine-learning potential for sodium silicate glasses [5], and predicting NMR properties of glasses [6]. 

In 2021, he spent 6 months at CEA Paris-Saclay under the supervision of Dr. T. Charpentier as an external collaborator. He followed two projects: one was the continuation of the work done during the master's thesis [7] and the other was the development of the ML method for the NMR parameters prediction.

He collaborates with international groups on the experimental and computational investigation of bioactive glasses [8] and complex boroaluminosilicate compositions suitable for nuclear waste immobilization [9, 10].

He has experience with Bash, Python, and Fortran77/90 programming.

He is a user of the software for molecular modeling, simulation, and ML (DL_POLY, LAMMPS, VMD, VESTA, GULP, DeePMD, Bayes_opt).

He participated at several schools such as the CCP5 Summer School 2021 where he attended the advanced course on "Machine Learning methods" and the ML-IP 2023 autumn school.

His research is focused on:

• Application of ML method to expand the possibilities of the simulation of oxide glasses

• Simulation of structural, dynamical, thermodynamically, and spectroscopic properties of silica-based inorganic materials as well as on simulation and experiment of NMR spectroscopy 

• Study of amorphous electrolytes for all-solid-state batteries of new-generation

He is the co-author of several papers published in international journals as can be seen from his Google Scholar profile and orcid.

He is the topic editor of an article collection for Frontiers in Materials titled "Exploring the Applications of Machine Learning in Glass Science for Innovative Outcomes"

[1] Bisbrouck N., Bertani M., Angeli F., Charpentier T., de Ligny D., Delaye J-M., Gin S., and Micoulaut M. “Impact of magnesium on the structure of aluminoborosilicate glasses: A solid-state NMR and Raman spectroscopy study”. J. Am. Cer. Soc. (2021), 104, 9, 4518-4536. https://doi.org/10.1111/jace.17876

[2] Bisbrouck, N., Micoulaut M., Delaye J-M., Bertani M., Charpentier T., Gin S., and Angeli F. “Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments”. J. Phys. Chem. B (2021), 125, 42, 11761-11776. https://doi.org/10.1021/acs.jpcb.1c06990

[3] Bertani M., Menziani M. C., and Pedone A. “Improved empirical force field for multicomponent oxide glasses and crystals”. Phys. Rev. Mat. (2021), 5, 045602. https://doi.org/10.1103/PhysRevMaterials.5.045602

[4] Bertani M., Pallini A., Cocchi M., Menziani M.C., and Pedone A. “A new self-consistent empirical potential model for multicomponent borate and borosilicate glasses”. J. Am. Cer. Soc. (2022), 105, 12, 7254-7271. https://doi.org/10.1111/jace.18681; (Erratum) https://doi.org/10.1111/jace.19158

[5] Bertani M., Charpentier T., Faglioni F., and Pedone A. “Accurate and transferable machine learning potential for molecular dynamics simulation of sodium silicate glasses”. J. Chem. Theory Comput. (2024), Article ASAP. https://doi.org/10.1021/acs.jctc.3c01115

[6] Bertani M., Pedone A., Faglioni F., and Charpentier T. “Accelerating NMR shielding calculations through machine learning methods: Application to magnesium sodium silicate glasses”. (2024). Under revision at ChemPhysChem

[7] Bertani M., Bisbrouck N., Delaye J-M., Angeli F., Pedone A., and Charpentier T. “Effect of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics” J. Am. Cer. Soc. (2023), 106, 9, 5501-5521. Editor’s choice JACerS 2023. https://doi.org/10.1111/jace.19157

[8] Stone-Weiss N., Bradtmüller H., Fortino M., Bertani M., Youngman R. E., Pedone A., Eckert H., and Goel A. “Combined experimental and computational approach toward the structural design of borosilicate-based bioactive glasses”. J. Phys. Chem. C (2020), 124, 32, 17655-17674. https://doi.org/10.1021/acs.jpcc.0c04470

[9] Zhang Y., Bertani M., Pedone A., Youngman R. E., Tricot G., Kumar A., and Goel A. “Decoding crystallization behavior of aluminosilicate glasses: From structural descriptors to Quantitative Structure-Property Relationship (QSPR) based predictive models”. (2024). Under revision at Acta Materialia

[10] Xu X., Bertani M. Saini R., Kamali-Moghaddam S., Neuville D, Youngman R. E., Pedone A., and Goel A. “Iron-induced structural rearrangements and their impact on sulfur solubility in borosilicate-based nuclear waste glasses”. (2024). Submitted at J. Phys. Chem. C