The course introduces two fundamental computational methods for studying the properties of a wide range of materials (from synthetic to biological): Monte Carlo and molecular dynamics. After a theoretical introduction based on statistical physics, practical computer-based exercises will follow.
By the end of the course, students will have acquired the fundamental theoretical knowledge and the necessary skills to model simple systems and simulate physical processes at the nanoscale.
The student will acquire the fundamental theoretical knowledge required for the modelling and simulation of physical systems at the nanoscale. In particular, they will understand the statistical-physics foundations of Monte Carlo and molecular dynamics methods, including the Boltzmann distribution, the concept of ergodicity, and the principles of molecular dynamics in various statistical ensembles.
The student will be able to use Monte Carlo and molecular dynamics simulation codes to investigate the structural, thermodynamic, and kinetic properties of synthetic and biological materials. They will also be able to modify and adapt existing codes to different systems, including polymers, metallic nanoparticles, and lipid membranes.
The student will develop the ability to independently select the most appropriate simulation method to address specific physical problems, critically evaluating the results obtained and recognizing their limitations based on the model used.
The student will be able to clearly describe the methods used, the simulation results, and their physical significance, using appropriate scientific terminology.
The student will develop both conceptual and practical tools that will enable them to autonomously explore more advanced computational approaches in the future.
Lectures are dedicated to the theoretical introduction of the computational methods covered in the course. Practical computer-based exercises allow students to apply the acquired concepts using simulation codes. The activities are designed to foster active learning and a strong connection between theory and practice.
The course is divided into two parts, focusing respectively on Monte Carlo methods and molecular dynamics. Each part includes a theoretical introduction, aimed at providing the fundamental knowledge of statistical physics, followed by a practical section with computer-based exercises in which students will apply the acquired concepts using, and when necessary modifying, simulation codes.
Part 1: Monte Carlo
Elements of probability and statistical mechanics: Boltzmann distribution
Monte Carlo methods with importance sampling and kinetic Monte Carlo
Practical simulations: application examples include magnetization in a two-dimensional ferromagnet, order-disorder transitions in lattice gases, and two-dimensional crystal growth.
Part 2: Molecular dynamics
Fundamental principles of molecular dynamics
Simulations at constant energy and at constant temperature
Practical simulations: application examples include polymer systems, metallic nanoparticles (functionalized and non-functionalized), and lipid membranes.
Understanding Molecular Simulation: From Algorithms to Applications - Daan Frenkel, Berend Smit - ELSEVIER, 2nd Edition
Ricevimento: By appointment (email: davide.bochicchio@unige.it).
Oral examination based on the presentation and discussion of a simulation project independently carried out by the student. For students with disabilities or Specific Learning Disorders (SLD), please refer to the “Other information” section for specific arrangements.
Learning will be assessed through an oral exam, during which the student will present a simulation project carried out independently. The student will be asked to replicate one of the exercises covered during the course, introducing modifications to the simulated system or material, in order to evaluate the ability to apply and adapt the computational methods taught. The presentation will be followed by a theoretical question aimed at assessing the understanding of the statistical-physics principles underlying the methods used.
Students with certified physical or learning disabilities who are registered with the University support services are encouraged to contact the instructor at the beginning of the course to arrange any necessary accommodations for lectures, activities, and exams. It is also recommended that they get in touch with the Department disability and learning support advisor to ensure proper coordination of support measures.
