The tutorial will be held at the School of Physical Sciences, the Open University Campus (Milton Keynes, UK).
The tutorial venue is the Robert Hooke seminar room at the Hooke building.
May 4, 10:00 - 18:30, Robert Hooke seminar room at the Hooke building
| 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 |
| 19:30 - 22:00 | Dinner |
May 5, 9:30 - 17:45, Robert Hooke seminar room at the Hooke building
| 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 - 15:00 |
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. |
| 15:00 - 16:00 |
Irradiation induced transformations of biomolecular systems Exploration of dynamical processes related to the irradiation induced thermo-mechanical damage of molecular and biomolecular systems |
| 16:00 - 16:30 | Coffee break |
| 16:30 - 17:30 |
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 |
| 17:30 - 17:45 | Tutorial Closing and Concluding Remarks |