The tutorial will be held at the Università degli Studi di Ferrara, Polo Scientifico Tecnologico, via Saragat 1, Ferrara - Room 10 of Cattedrale (main building).

Thursday, October 26

10:00 - 10:15 Training Course Opening
10:15 - 11:00 Basics of MBN Explorer and MBN Studio
Short description of main features of MBN Explorer and MBN Studio: universality, tuneable force fields, multiscale approach, computational efficiency, etc.; areas of application of MBN Explorer and MBN Studio
11:00 - 11:20 Coffee break
11:20 - 11:50 Setting up the calculation
Specification of input files and formats, and instructions on how to run MBN Explorer
11:50 - 12:50 MBN Studio
An introduction to MBN Studio - a multipurpose toolkit for MBN Explorer - and an overview of its main features. Overview of the MBN Explorer examples library, which contains the trial case studies representing certain physical experiments and demonstrating capacities of the program
12:50 - 14:00 Lunch
14:00 - 15:00 Gases, liquids, crystals
Description of setting up simulations of gaseous, liquid and crystalline media with MBN Explorer. Different types of boundary conditions. Energy and temperature control in MBN Explorer
15:00 - 16:00 Atomic clusters and nanoparticles
Description of setting up calculations involving atomic clusters and nanoparticles. Construction of clusters and nanoparticles with MBN Studio
16:00 - 16:30 Coffee break
16:30 - 17:30 Biomolecular systems
Exploration of dynamical processes with biomolecular systems. Use of the molecular mechanics potential for setting up calculations of biomolecular systems. Simulation of bond breakage processes in biomolecular systems using MBN Explorer
17:30 - 18:30 Collision and irradiation induced processes
MD simulation of collision and irradiation-induced processes in organic and inorganic molecular systems and materials

Friday, October 27

9:30 - 10:30 Multiscale modeling: composite materials and material interfaces
Application of the kinetic Monte Carlo method for simulations of fractal structures growth and their post-growth relaxation
10:30 - 11:30 Nanostructured materials
Application of classical molecular dynamics for simulations of carbon-based nanomaterials
11:30 - 12:00 Coffee break
12:00 - 13:00 Thermo-mechanical properties of materials
Investigation of thermo-mechanical properties of crystalline, nanostructured and amorphous materials by means of MD simulations of the nanoindentation process
13:00 - 14:00 Lunch
14:00 - 16:00 Propagation of particles through medium
MD simulations of propagation of particles in various media, such as heterocrystalline structures, bent crystals, amorphous materials, solids, nanotubes, biological environment, etc.;
modeling of particles’ propagation in crystalline media by means of Geant4
16:00 - 16:30 Coffee break
16:30 - 17:30 Irradiation induced transformations of biomolecular systems
Exploration of dynamical processes related to the irradiation induced thermo-mechanical damage of molecular and biomolecular systems
17:30 - 18:30 Modeling of focused electron beam-induced deposition
Introduction to the concept of irradiation-driven molecular dynamics; MD simulations of the focused electron-beam induced deposition process
18:30 - 18:45 Tutorial Closing and Concluding Remarks