The tutorial will be held at the Cranfield University, Building B83, Room B. Wallis.

Wednesday, November 29

11:30 - 11:45 Training Course Opening
11:45 - 12:30 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
12:30 - 13:00 Setting up the calculation
Specification of input files and formats, and instructions on how to run MBN Explorer
13:00 - 14:00 Lunch
14:00 - 15:00 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
15:00 - 16:00 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
16:00 - 16:30 Coffee break
16:30 - 17:30 Atomic clusters and nanoparticles
Description of setting up calculations involving atomic clusters and nanoparticles. Construction of clusters and nanoparticles with MBN Studio

Thursday, November 30

9:30 - 10:30 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
10:30 - 11:30 Collision and irradiation induced processes
MD simulation of collision and irradiation-induced processes in organic and inorganic molecular systems and materials
11:30 - 12:00 Coffee break
12:00 - 13:00 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
13:00 - 14:30 Lunch
14:30 - 15:30 Nanostructured materials
Application of classical molecular dynamics for simulations of carbon-based nanomaterials
15:30 - 16:30 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

Friday, December 01

9:30 - 10:30 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.
10:30 - 11:30 Irradiation induced transformations of biomolecular systems
Exploration of dynamical processes related to the irradiation induced thermo-mechanical damage of molecular and biomolecular systems
11:30 - 12:00 Coffee break
12:00 - 13:00 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
13:00 - 13:15 Tutorial Closing and Concluding Remarks