The general modular structure of MBN Explorer in its current version is shown in the diagram. MBN Explorer allows the calculation of energies of a wide variety of MBN systems and the optimisation of their structures. The software package supports several types of molecular dynamics (MD), including classical non-relativistic, irradiation-driven, reactive, Eulerian, and relativistic MD. These types of simulations use a large library of interatomic potentials implemented in the software, enabling many different systems to be modelled. It is also possible to simulate the dynamics of MBN systems in the presence of external electric, magnetic and gravitational fields, as well as electromagnetic waves. MBN Explorer also supports the simulation of random walk dynamics and many other stochastic processes in many different MBN systems. These simulations are based on the Monte Carlo approach using input parameters obtained from MD simulations. Such a methodology becomes very useful and efficient for the computational modelling of numerous multiscale phenomena occurring in different MBN systems on temporal and spatial scales inaccessible to MD.
Single-point energy calculation
- Crystals, liquids, gases
- Finite systems: atomic clusters, biomolecules, bio-nano systems, ...
Molecular structure optimisation
- Metallic, organic, inorganic and biological nanomaterials
- Atomic clusters and nanoparticles
- Biomolecular and bio-nano systems
- Crystalline superlattices and functional nanoparticles
Classical molecular dynamics simulation (Newtonian, Langevin, Euler)
- Nanoscale phase and structural transitions
- Physical and chemical phenomena with solids, liquids and gases
- Thermo-mechanical properties: elastic and plastic deformations, nanoindentation, dislocations
- Collisional processes involving clusters, nanoparticles and biomolecules
Relativistic molecular dynamics simulation
- Biomedical applications driven by nanoprocesses and technologies
- Advanced radiotherapies
- Crystalline undulator-based novel light sources
- Photon emission by charged particles
Random walk dynamics of atoms, molecules, clusters, particles
- Deposition, diffusion and surface pattern formation, morphological transitions
- Deposition technologies: spattering, CVD, PVD, FEBID, etc.
- Material interfaces
- Functional nanoparticles and surface coatings
Multiscale modeling
- Simulation of chemical reactions in molecular systems
- Collision induced fragmentation for molecular structures
- Irradiation driven molecular dynamics
- Simulations and analysis of ion beam induced transformations of molecular media