Virtual Institute on Nano Films VINF

Evere, Belgium

Virtual Institute on Nano Films VINF

Evere, Belgium
SEARCH FILTERS
Time filter
Source Type

Sushko G.B.,Virtual Institute on Nano Films VINF | Sushko G.B.,Goethe University Frankfurt | Bezchastnov V.G.,Goethe University Frankfurt | Bezchastnov V.G.,Saint Petersburg State Polytechnic University | And 8 more authors.
Journal of Computational Physics | Year: 2013

A newly developed code, implemented as a part of the MBN Explorer package (Solov'yov et al., 2012; http://www.mbnexplorer.com/, 2012) [1,2] to simulate trajectories of an ultra-relativistic projectile in a crystalline medium, is presented. The motion of a projectile is treated classically by integrating the relativistic equations of motion with account for the interaction between the projectile and crystal atoms. The probabilistic element is introduced by a random choice of transverse coordinates and velocities of the projectile at the crystal entrance as well as by accounting for the random positions of the atoms due to thermal vibrations. The simulated trajectories are used for numerical analysis of the emitted radiation. Initial approbation and verification of the code have been carried out by simulating the trajectories and calculating the radiation emitted by ε = 6.7 GeV and ε = 855 MeV electrons and positrons in oriented Si(110) crystal and in amorphous silicon.The calculated spectra are compared with the experimental data and with predictions of the Bethe-Heitler theory for the amorphous environment. © 2013 Elsevier Inc.


Solov'yov I.A.,Virtual Institute on Nano Films VINF | Solov'yov I.A.,University of Illinois at Urbana - Champaign | Solov'yov I.A.,RAS Ioffe Physical - Technical Institute | Yakubovich A.V.,Virtual Institute on Nano Films VINF | And 5 more authors.
Journal of Computational Chemistry | Year: 2012

We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In particular, MBN Explorer is suited to compute system's energy, to optimize molecular structure as well as to consider the molecular and random walk dynamics. MBN Explorer allows to use a broad variety of interatomic potentials, to model different molecular systems, such as atomic clusters, fullerenes, nanotubes, polypeptides, proteins, DNA, composite systems, nanofractals, and so on. A distinct feature of the program, which makes it significantly different from the existing codes, is its universality and applicability to the description of a broad range of problems involving different molecular systems. Most of the existing codes are developed for particular classes of molecular systems and do not permit multiscale approach while MBN Explorer goes beyond these drawbacks. On demand, MBN Explorer allows to group particles in the system into rigid fragments, thereby significantly reducing the number of dynamical degrees of freedom. Despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computational efficiency of other software packages, making MBN Explorer a possible alternative to the available codes. Copyright © 2012 Wiley Periodicals, Inc.


Solov'yov I.A.,Virtual Institute on Nano Films VINF | Solov'yov I.A.,University of Illinois at Urbana - Champaign | Solov'yov I.A.,RAS Ioffe Physical - Technical Institute | Solov'Yov A.V.,Virtual Institute on Nano Films VINF | Solov'Yov A.V.,RAS Ioffe Physical - Technical Institute
Journal of Physics: Conference Series | Year: 2013

One of the goals of nanotechnology is the development of controlled, reproducible, and industrially transposable nanostructured materials. In this context, controlling of the final architecture of such materials by tuneable parameters is one of the fundamental problems. Post-growth processes occurring in patterns grown on a surface were studied using a multi-purpose computer code MBN EXPLORER introduced in the present paper. The package allows to model molecular systems of varied level of complexity, and in the present paper was used, in particular, to study dynamics of silver nanofractal formation and fragmentation on graphite surface. We demonstrate that the detachment of particles from the fractal and their diffusion within the fractal and over the surface determines the shape of the islands remaining on a surface after the fractal fragmentation.


Panshenskov M.,Virtual Institute on Nano Films VINF | Solov'Yov I.A.,Virtual Institute on Nano Films VINF | Solov'Yov I.A.,University of Southern Denmark | Solov'Yov A.V.,Virtual Institute on Nano Films VINF
Journal of Computational Chemistry | Year: 2014

Self-assembly of molecular systems is an important and general problem that intertwines physics, chemistry, biology, and material sciences. Through understanding of the physical principles of self-organization, it often becomes feasible to control the process and to obtain complex structures with tailored properties, for example, bacteria colonies of cells or nanodevices with desired properties. Theoretical studies and simulations provide an important tool for unraveling the principles of self-organization and, therefore, have recently gained an increasing interest. The present article features an extension of a popular code MBN Explorer (MesoBioNano Explorer) aiming to provide a universal approach to study self-assembly phenomena in biology and nanoscience. In particular, this extension involves a highly parallelized module of MBN Explorer that allows simulating stochastic processes using the kinetic Monte Carlo approach in a three-dimensional space. We describe the computational side of the developed code, discuss its efficiency, and apply it for studying an exemplary system. © 2014 Wiley Periodicals, Inc.


PubMed | Virtual Institute on Nano Films VINF
Type: Journal Article | Journal: Journal of computational chemistry | Year: 2014

Self-assembly of molecular systems is an important and general problem that intertwines physics, chemistry, biology, and material sciences. Through understanding of the physical principles of self-organization, it often becomes feasible to control the process and to obtain complex structures with tailored properties, for example, bacteria colonies of cells or nanodevices with desired properties. Theoretical studies and simulations provide an important tool for unraveling the principles of self-organization and, therefore, have recently gained an increasing interest. The present article features an extension of a popular code MBN EXPLORER (MesoBioNano Explorer) aiming to provide a universal approach to study self-assembly phenomena in biology and nanoscience. In particular, this extension involves a highly parallelized module of MBN EXPLORER that allows simulating stochastic processes using the kinetic Monte Carlo approach in a three-dimensional space. We describe the computational side of the developed code, discuss its efficiency, and apply it for studying an exemplary system.


PubMed | Virtual Institute on Nano Films VINF
Type: Journal Article | Journal: Journal of computational chemistry | Year: 2012

We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In particular, MBN Explorer is suited to compute systems energy, to optimize molecular structure as well as to consider the molecular and random walk dynamics. MBN Explorer allows to use a broad variety of interatomic potentials, to model different molecular systems, such as atomic clusters, fullerenes, nanotubes, polypeptides, proteins, DNA, composite systems, nanofractals, and so on. A distinct feature of the program, which makes it significantly different from the existing codes, is its universality and applicability to the description of a broad range of problems involving different molecular systems. Most of the existing codes are developed for particular classes of molecular systems and do not permit multiscale approach while MBN Explorer goes beyond these drawbacks. On demand, MBN Explorer allows to group particles in the system into rigid fragments, thereby significantly reducing the number of dynamical degrees of freedom. Despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computational efficiency of other software packages, making MBN Explorer a possible alternative to the available codes.

Loading Virtual Institute on Nano Films VINF collaborators
Loading Virtual Institute on Nano Films VINF collaborators