Creation of a Supercomputer Simulation of a Society with Different Types of Active Agents and Its Approbation.

This article continues a series of works devoted to the creation of large agent-based models, built as an artificial society, and the development of software for their implementation-the MÖBIUS design system for scalable agent-based models. The basic core of the system is a demographic model that simulates the natural movement of the population. A new stage in the development of the work discussed in this article was the creation on the basis of this core of an agent-based model of Russia, which includes families as agents of a new type, hierarchically connected with human agents.

Multiscale modeling of stochastic dynamics processes with MBN Explorer.

Stochastic dynamics describes processes in complex systems having the probabilistic nature. They can involve very different dynamical systems and occur on very different temporal and spatial scale. This paper discusses the concept of stochastic dynamics and its implementation in the popular program MBN Explorer.

Atomistic simulation of the FEBID-driven growth of iron-based nanostructures.

The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO) is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical characteristics (lateral size, height and volume), morphology and metal content of the grown nanostructures are analyzed at different irradiation and precursor replenishment conditions corresponding to the electron-limited and precursor-limited regimes (ELR & PLR) of FEBID. A significant variation of the deposit's morphology and elemental composition is observed with increasing the electron current from 1 to 4 nA.

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF).

This paper presents a detailed computational protocol for the atomistic simulation of formation and growth of metal-containing nanostructures during focused electron beam-induced deposition (FEBID). The protocol is based upon irradiation-driven molecular dynamics (IDMD), a novel and general methodology for computer simulations of irradiation-driven transformations of complex molecular systems by means of the advanced software packages MBN Explorer and MBN Studio. Atomistic simulations performed following the formulated protocol provide valuable insights into the fundamental mechanisms of electron-induced precursor fragmentation and the related mechanism of nanostructure formation and growth using FEBID, which are essential for the further advancement of FEBID-based nanofabrication.

Multiscale simulation of the focused electron beam induced deposition process.

Focused electron beam induced deposition (FEBID) is a powerful technique for 3D-printing of complex nanodevices. However, for resolutions below 10 nm, it struggles to control size, morphology and composition of the structures, due to a lack of molecular-level understanding of the underlying irradiation-driven chemistry (IDC). Computational modeling is a tool to comprehend and further optimize FEBID-related technologies.