L = Lectures; T = hands-on Tutorials

Monday, October 03

09:30 - 09:45 Training School opening
09:45 - 11:00 Multiscale modeling of irradiation-driven processes and phenomena (L)
11:00 - 11:30 Coffee break
11:30 - 12:45 Basics of MBN Explorer and MBN Studio and areas of application (L)
12:45 - 14:00 Lunch
14:00 - 15:30 Getting started/Setting up the calculations with MBN Explorer (T)
Specification of input files and formats
Introduction to MBN Studio (T)
Overview of main features of MBN Studio; trial case studies representing certain physical experiments and demonstrating capacities of the program
15:30 - 16:00 Coffee break
16:00 - 18:00 Gases, liquids, crystals (T)
Description of setting up simulations of gaseous, liquid and crystalline media with MBN Explorer; different types of boundary conditions; energy, temperature and pressure control in MBN Explorer
Atomic and molecular clusters, nanoparticles (T)
Construction of clusters and nanoparticles with MBN Studio; description of setting up calculations involving atomic clusters and nanoparticles

Tuesday, October 04

09:30 - 11:00 Biomolecular systems (T)
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
11:00 - 11:30 Coffee break
11:30 - 13:00 Irradiation induced transformations of biomolecular systems (T)
Exploration of dynamical processes related to the irradiation induced thermo-mechanical damage of molecular and biomolecular systems
13:00 - 14:30 Lunch
14:30 - 16:00 Collision and irradiation induced processes (T)
Molecular dynamics simulations of collision and irradiation-induced processes (fission, fusion, fragmentation) involving clusters, nanoparticles, as well as organic and inorganic molecular systems and materials
16:00 - 16:30 Coffee break
16:30 - 18:00 Reactive and Irradiation-Driven Molecular Dynamics (T)
Introduction to the key principles of reactive molecular dynamics (RMD) and irradiation-driven molecular dynamics (IDMD) and related case studies

Wednesday, October 05

09:30 - 11:00 Nanostructured materials (T)
Atomistic modeling of metallic, organic & inorganic nanomaterials and thin films. MD simulations of nanoscale phase and structural transitions
11:00 - 11:30 Coffee break
11:30 - 13:00 Thermomechanical properties of materials (T)
Investigation of thermomechanical properties of crystalline, nanostructured and amorphous materials by means of MD simulations
13:00 - 14:30 Lunch
14:30 - 16:00 Composite materials and material interfaces (T)
Atomistic modeling of alloys and composites. MD simulations of deposition, diffusion and aggregation processes
16:00 - 16:30 Coffee break
16:30 - 18:00 Multiscale modeling using stochastic dynamics (T)
Application of the stochastic dynamics method for simulations of fractal structures growth and their post-growth relaxation

Thursday, October 06

09:30 - 11:00 Collision physics: Electron collisions & Ion collisions (L)
Understanding radiation damage of materials and radiotherapy requires an understanding of the interaction of different types of radiation with constituent atoms and molecules. Such collisions are defined by their cross section. In these lectures we will review basic collision processes and discuss the experimental methods by how collision cross sections are measured including the use of mass spectrometry.
11:00 - 11:30 Coffee break
11:30 - 13:00 Introduction to ion beam cancer therapy and related experiments (L)
Ion beam Cancer Therapy (IBCT) has been highlighted as next generation radiotherapy technology. This session will review the principles, historical development, current status and current challenges of IBCT and describe several experiments that are directed towards understanding and developing IBCT.
13:00 - 14:30 Lunch
14:30 - 16:00 Accelerator physics (L)
Many radiotherapy techniques are based on the use of accelerators. This session will discuss accelerator design and operation with examples of their application in both the clinic for radiotherapy and in academic studies of materials.
16:00 - 16:30 Coffee break
16:30 - 18:00 Working at the nanoscale (L)
Building structures at the nanoscale and the use of nanoparticles in medicine is at the forefront of modern technology and allowing new clinical treatments. In this session we will discuss how such nanosized objects are synthesized, characterized and imaged. Relevant experiments techniques such as TEM, AFM, STM, etc., will be reviewed.

Friday, October 07

09:30 - 11:00 A question of phase (L)
How do physical and chemical properties change as a function of phase? What are the experimental techniques used to study molecules in liquid and solid (condensed) phase?
11:00 - 11:30 Coffee break
11:30 - 13:00 Clusters – bridging the complexity gap (L)
The study of molecular clusters provides a method of exploring how physical and chemical properties change from gaseous to solid phase. Recent experiments on clusters and their insight into radiation processes will be discussed.
13:00 - 14:30 Lunch
14:30 - 16:00 Quantifying DNA damage (L)
How do we measure damage to DNA and why is it important in assessing the dose that can be applied under clinical conditions? In this session we will discuss the methods used to observe and quantify radiation damage to DNA.
16:00 - 16:15 Training School Closing