GUEST LECTURE -Alessandro Mariani, PhD, is a physical chemist and Assistant Professor at Politecnico di Milano, with strong expertise in SAXS, scattering techniques, spectroscopy, molecular dynamics, and DFT calculations. His research focuses on structure–property relationships in soft matter, ionic liquids, electrolytes, and sustainable energy materials. He has held research and teaching positions in Italy, France, and Germany, including at ESRF, HIU, Elettra, and Università Politecnica delle Marche. He has extensive teaching and supervision experience and a solid scientific record, with over 55 publications, more than 1,500 citations, and an h-index above 25. -Alessandro Piovano is a researcher at the Polytechnic University of Torino, working in the field of physical chemistry, materials science, catalysis, and electrochemical energy storage. His research focuses on heterogeneous catalysts, polymerization processes, sustainable materials, plastic recycling, and advanced battery components. He holds a PhD in Chemical and Material Sciences from the University of Turin and has obtained the Italian National Scientific Qualification in several chemistry-related fields. He has authored numerous international publications, received national and international awards, and has extensive experience in teaching, research projects, large-scale facilities, and scientific dissemination. The course provides an integrated approach combining experimental techniques such as small-angle X-ray scattering (SAXS) and optical spectroscopy (IR, UV-Vis, and fluorescence) with modeling and simulation tools (molecular dynamics) to obtain a multiscale description of soft-matter systems and polymeric materials, linking structure, dynamics, and experimental signals. The approach combines complementary information: SAXS provides insight into characteristic dimensions, organization, and disorder at the nanometer scale, while optical spectroscopy enables the identification of chromophores and chemical species, the monitoring of excited states and radiative/non-radiative processes, and the evaluation of environmental effects (solvent, intermolecular interactions, aggregation) on spectral bands. Molecular dynamics simulations allow the construction and validation of structural models consistent with the data, translating experimental observations into molecular-level interpretations. The course (25 hours in total) alternates lectures and practical activities and is organized into: (i) 7 hours of lectures on optical spectroscopy, focused on technique selection and the qualitative and quantitative interpretation of data; and (ii) 18 hours of lectures and hands-on exercises on molecular dynamics and simulation-assisted interpretation of SAXS data, divided into four modules. Students are required to use computers operationally (particularly in UNIX/MacOS or Linux environments) for running exercises and managing input/output files. The spectroscopy section reviews the fundamentals of light–matter interaction (electronic, vibrational, and rotational energy states), the Franck–Condon principle, and the identification of the main chromophores in the UV-Vis and IR regions. Instrumental aspects and acquisition geometries for electronic and vibrational spectroscopy are introduced, together with the main relationships used for quantitative analysis (Lambert–Beer and Kubelka–Munk equations). Absorption and emission processes are then compared, including discussions of fluorescence and phosphorescence through the Jablonski diagram, as well as FRET applications for estimating distances between functional groups and molecular accessibility. Data interpretation includes examples of solvatochromism and hyperchromic/hypochromic effects related to dipolar coupling and intermolecular interactions. The molecular dynamics and SAXS interpretation section is divided into four modules: Module 1 – System Preparation: construction and parametrization of the molecular model; geometry optimization and charge calculation; generation of the simulated system (e.g., packing and definition of initial conditions). Practical sessions involve software tools for preparation and visualization (e.g., Avogadro, DFT tools such as Gaussian/Molden, antechamber/packmol/leap, and VMD). Module 2 – Simulation and Initial Validation: setup and execution of molecular dynamics simulations toward equilibrium, including checks of trajectory stability and quality; preliminary validation against experimental observables and reference quantities. An MD engine (e.g., Amber) is used together with analysis/plotting tools (e.g., Gnuplot or equivalents) and VMD for trajectory inspection. Module 3 – Validation and Analysis: quantitative validation against experimental observables and analysis of structural and dynamical properties (distributions, correlations, characteristic times). In this phase, the simulated ensemble is explicitly connected to SAXS data by calculating and comparing scattering curves and discussing agreement criteria and major sources of uncertainty. Dedicated analysis tools (e.g., TRAVIS) and reproducible post-processing workflows are introduced. Module 4 – Advanced Topics: introduction to DFT calculations for estimating electrochemical properties (ESW) and discussion of possible decomposition pathways; overview of the role of quantum methods in linking structure, properties, and reactivity, with examples of analyses performed using visualization software and spreadsheets. Throughout the course, emphasis is placed on the “experiment–model” cycle: from the critical reading of data (choice of technique, signal quality, transformations, and comparisons) to the construction of simulation models and the discussion of assumptions and limitations. Case studies focus on typical soft-matter systems (e.g., polymer solutions and mixtures, colloids, electrolytes, and disordered materials), in which the integration of SAXS and spectroscopy allows the correlation of nanometric organization with local physicochemical variations. At the end of the course, students will be able to set up, run, and analyze molecular dynamics simulations, use preparation/visualization/analysis tools, and critically integrate experimental information (SAXS and spectroscopy) to construct coherent structural models, justify methodological choices, and communicate results through technical-scientific reports.

A basic knowledge of command-line operations in a UNIX environment is required in order to fully participate in the course activities.

Molecular Dynamics and SAXS: introduction to molecular dynamics and disordered systems; principles of X-ray scattering and SAXS; system preparation and simulation setup; equilibrium simulations; trajectory validation through comparison with experimental observables (including SAXS data); analysis of structural and dynamical properties; introduction to DFT/ESW calculations. Optical Spectroscopy: light–matter interaction (energy states, Franck–Condon principle, UV-Vis and IR chromophores); electronic and vibrational spectroscopy (instrumentation/geometries; Lambert–Beer and Kubelka–Munk relations); absorption vs emission (fluorescence, phosphorescence, Jablonski diagram, FRET); data interpretation (solvatochromism, hyperchromism/hypochromism, and intermolecular interactions). Students will be required to simulate and analyze the structure of a model system and present the analysis in a written report. Interpretation and discussion of a set of representative spectra.

On site

Written report presentation

P.D.2-2 - June