Contacts
Associate Professor
Department of Materials, Chemistry and Chemical Engineering, Politecnico di Milano
Phone number: +039 02 23998064
Email: mose.casalegno@polimi.it
ORCID: 0000-0002-4833-2990
Education
Mosè Casalegno recieved his laurea degree in Chemistry from the University of Milan (Italy) in 1998 (thesis title: “Simulation of Monte Carlo quantum-mechanical aggregates”). In 2002, he completed his PhD studies in Prof. Morosi’s research group (thesis title: “Wave functions optimization methods in Quantum Monte Carlo”). During that time, he spent ten months in Pennsylvania University (Philadelphia, Usa) as visiting scholar in the group head by Prof. Andrew Rappe.
Professional Experience
After the PhD, he continued his research activity at Università dell’Insubria (Como, Italy). The next year, he moved to the molecular toxicology laboratory at Mario Negri Institute for Pharmacological Research (Milan, Italy). In 2008, he joined Prof. Raos’ group at Politecnico di Milano as Post-Doc. Later on, in 2017, he became junior researcher, earning a senior researcher position in 2019.
Finally, he was appointed as associate professor in 2022.
Teaching Activities
2018-2019: Chemistry A – Bachelor of Science degree – Civil Engineering.
2019-2020: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2020-2021: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2020-2021: Chemistry – Master of Science degree – Building Engineering/Architecture.
2021-2022: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2022-2023: Chemistry – Master of Science degree – Building Engineering/Architecture.
2022-2023: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2023-2024: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
2024-2025: Chemistry Fundamentals – Bachelor of Science degree – Mechanical, Aerospace, Energy Engineering.
Research topics and collaboration activities
A summary of the main research interests follows below:
Computational modeling of materials for organic electronics. Years of intensive research on organic electronic devices have demonstrated that supramolecular interactions and solid state organization have a major influence on their final performance. The constituent materials of these devices, namely organic semiconductors, represent a wide class of chemical compounds, ranging from small molecules to long chain polymers. The charge transport properties of these materials strongly rely on their structural organization.
On the molecular scale, the problem appears extremely complex and difficult to characterize. Computational modelling techniques, such as molecular dynamics (MD), can complement the experimental results and help understanding the macroscopic properties of such materials. This research activity focuses on the application of in-silico approaches, like MD, to the characterization of the solid state organization and thermal behavior of semiconducting molecules and polymers, like Poly(3-alkylthiophenes) (P3ATs) and their derivatives.
Beside polymers, significant efforts are devoted to the computational characterization of small molecules used in electronic thin film applications. One such class of compounds is represented by benzothieno[3,2-b][1]benzothiophene (BTBT) derivatives, known for the excellent charge transport properties and the liquid crystalline behavior. Despite the significant amount of experimental data, little information is currently available about their solid state dynamics. A concrete issue involves the characterization of the mesophases which form at high temperatures and the factors responsible for the stability of the different polymorphs of a given species.
This research activity is carried out in collaboration with Prof. Stefano V. Meille, Prof. Guido Raos, and Prof. Antonino Famulari, all members of the 3MoST laboratory.
Analysis of NMR diffusion data in soft systems for drug delivery and energy storage. PGSE-NMR represent a powerful experimental technique to study the transport and the diffusion of chemicals with applications in drug delivery and sustainable energy storage. In isotropic media molecular diffusion obeys the Fick’s law and is characterized by a Gaussian molecular displacement probability distribution. Significant deviations from this behavior may be expected for species diffusing in soft media, due to molecular confinement or intermolecular interactions. In all these cases, specific algorithms have to be devised to correctly decipher PGSE-NMR data and their impact on the target applications. The development of such algorithms is currently one of the main goal of this research activity, which is carried out in collaboration with Prof. Franca Castiglione at the Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, Milan, Italy.
Molecular toxicology. The production and the unintentional release of chemicals into the environment and their effect on the human health represent a primary concern in modern society and play a fundamental role in developing environmental protection guidelines. Dioxins are a group of aromatic chemicals containing chlorine and oxygen, known for the broad spectrum of adverse effects their exposure cause in animals and humans.
Dioxins are not naturally occurring chemicals, unintentionally produced and introduced into the environment by a number of human activities: combustion of chlorinated compounds, chlorine bleaching of pulp and paper, certain types of chemical manufacturing and processing, as well as other industrial activities. Due to their chemical stability and strong tendency for being absorbed by fat tissue, dioxins gradually accumulate into the cells, thereby exerting their negative effects over time. 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is possibly recognized as the most toxic dioxin. Although the mechanism of action of TCDD is well known, our understanding of how it occurs at the molecular level is quite limited.
The aim of this research activity is to characterize the interaction of dioxins with cell membranes and thier biological targets (like the Human Aryl Hydrocarbon Receptor) by means of computational modelling tools, like molecular dynamics. This activity is carried out in collaboration with Dr. Guido Sello, from the Department of Organic Chemistry, Università degli studi di Milano, Milan, Italy.
Our primary efforts have been put in the characterization of TCDD partitioning into model cell membranes. Subsequently, we have approached TCDD binding by the Aryl Hydrocarbon Receptor, in order to identify the main binding pathways, through the adoption of enhanced sampling methods, like metadynamics.
Selected Publications
Vanoli V., Casalegno M., Carravetta M., Pizzetti F., Mele A., Rossi F., Castiglione F.
Hyaluronic acid-based hydrogels as codelivery systems: The effect of intermolecular interactions investigated by HR-MAS and solid-state NMR Spectroscopy
(2025) Carbohydrate Polymers, 350, art. no. 123043.
Casalegno M., Provenzano S., Raos G., Moret M.
Exploring the phase behavior of C8-BTBT-C8 at ambient and high temperatures: insights and challenges from molecular dynamics simulations
(2024) Phys. Chem. Chem. Phys. 26, pp. 21990-22005.
Vanoli V., Delleani S., Casalegno M., Pizzetti F., Makvandi P., Haugen H., Mele A., Rossi F., Castiglione F.
Hyaluronic acid-based hydrogels: Drug diffusion investigated by HR-MAS NMR and release kinetics
(2023) Carbohydrate Polymers, 301, art. no. 120309.
Casalegno M., Famulari A., Meille S.V.
Modeling of Poly(3-hexylthiophene) and Its Oligomer’s Structure and Thermal Behavior with Different Force Fields: Insights into the Phase Transitions of Semiconducting Polymers (2022) Macromolecules, 55 (7), pp. 2398-2412.
Casalegno, M., Castiglione, F., Raos, G., Appetecchi, G.B., Passerini, S., Mele, A., Ragg, E.
Magnetic Resonance Imaging and Molecular Dynamics Characterization of Ionic Liquid in Poly(ethylene oxide)-Based Polymer Electrolytes
(2020) ACS Applied Materials & Interfaces, 12 (21), pp. 23800-23811.
Baggioli, A., Casalegno, M., Raos, G., Muccioli, L., Orlandi, S., Zannoni, C.
Atomistic Simulation of Phase Transitions and Charge Mobility for the Organic Semiconductor Ph-BTBT-C10
(2019) Chemistry of Materials, 31 (17), pp. 7092-7103.
Casalegno, M., Nicolini, T., Famulari, A., Raos, G., Po, R., Meille, S. V.
Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: The case of poly(3-alkylthiophenes) (2018) Physical Chemistry Chemical Physics, 20 (46), pp. 28984-28989.
Casalegno, M., Raos, G., Appetecchi, G.B., Passerini, S., Castiglione, F., Mele, A.
From Nanoscale to Microscale: Crossover in the Diffusion Dynamics within Two Pyrrolidinium-Based Ionic Liquids (2017) Journal of Physical Chemistry Letters, 8 (20), pp. 5196-5202.
Casalegno, M., Pastore, R., Idé, J., Po, R., Raos, G.
Origin of Charge Separation at Organic Photovoltaic Heterojunctions: A Mesoscale Quantum Mechanical View (2017) Journal of Physical Chemistry C, 121 (31), pp. 16693-16701.
Casalegno, M., Raos, G., Sello, G.
Hydrophobic aggregation and collective absorption of dioxin into lipid membranes: Insights from atomistic simulations (2015) Physical Chemistry Chemical Physics, 17 (4), pp. 2344-2348.
Casalegno, M., Zanardi, S., Frigerio, F., Po, R., Carbonera, C., Marra, G., Nicolini, T., Raos, G., Meille, S. V.
Solvent-free phenyl-C61-butyric acid methyl ester (PCBM) from clathrates: Insights for organic photovoltaics from crystal structures and molecular dynamics (2013) Chemical Communications, 49 (40), pp. 4525-4527.