Partner: Wacław Kuś


Recent publications
1.Maździarz M., Mrozek A., Kuś W., Burczyński T., First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, MATERIALS CHEMISTRY AND PHYSICS, ISSN: 0254-0584, DOI: 10.1016/j.matchemphys.2017.08.066, Vol.202, pp.7-14, 2017
Abstract:

Two potentially new, 2D-graphene-like materials have been generated by the two stage searching strategy combining molecular and ab initio approach. The two candidates obtained from the evolutionary based algorithm and molecular calculations were then in depth analysed using first-principles Density Functional Theory from the mechanical, structural, phonon and electronic properties point of view. Both proposed polymorphs of graphene (oP8-P2mm) are mechanically and dynamically stable and can be metallic-like.

Keywords:

Carbon; Graphene; Ab initio calculations; Mechanical properties; Elastic properties

Affiliations:
Maździarz M.-IPPT PAN
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
2.Kuś W., Mrozek A., Burczyński T., Memetic Optimization of Graphene-Like Materials on Intel PHI Coprocessor, Lecture Notes in Artificial Intelligence, ISSN: 0302-9743, DOI: 10.1007/978-3-319-39378-0_35, Vol.9692, pp.401-410, 2016
Abstract:

The paper is devoted to the optimization of energy of carbon based atomic structure with use of the memetic algorithm. The graphene like atoms structure is coded into floating point genes and underwent evolutionary changes. The global optimization algorithm is supported by local gradient based improvement of chromosomes. The optimization problem is solved with the use of Intel PHI (Intel Many Integrated Core Architecture – Intel MIC). The example of optimization and speedup measurement for parallel optimization are given in the paper.

Keywords:

Parallel computing, Intel PHI, Optimization, Graphene-like materials

Affiliations:
Kuś W.-other affiliation
Mrozek A.-other affiliation
Burczyński T.-IPPT PAN
3.Mrozek A., Kuś W., Burczyński T., Nano level optimization of graphene allotropes by means of a hybrid parallel evolutionary algorithm, COMPUTATIONAL MATERIALS SCIENCE, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2015.05.002, Vol.106, pp.161-169, 2015
Abstract:

The article describes the application of a Hybrid Parallel Evolutionary Algorithm (HPEA) to optimal searching for new, stable atomic arrangements of two-dimensional graphene-like carbon lattices. The proposed approach combines the parallel evolutionary algorithm and the conjugated-gradient optimization technique. The main goal of the optimization is to find stable arrangements of carbon atoms under certain imposed conditions (e.g. density, shape and size of the unit cell). The fitness function is formulated as the total potential energy of an atomic system. The optimized structure is considered as a discrete atomic model and interactions between atoms are modeled using the AIREBO potential, especially developed for carbon and hydrocarbon materials. The parallel approach used in computations allows significant reduction of computation time. Validation of the obtained results and examples of the models of the new 2D materials obtained using the described algorithm are presented, along with their mechanical properties.

Keywords:

Graphene-like materials, Optimization at the nano level, AIREBO potential, Evolutionary algorithm, Parallel computing

Affiliations:
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
4.Mrozek A., Kuś W., Burczyński T., Hybrid parallel evolutionary algorithm in optimization of 2D grapehene-like materials, COMPUTER METHODS IN MATERIALS SCIENCE / INFORMATYKA W TECHNOLOGII MATERIAŁÓW, ISSN: 1641-8581, Vol.15, No.1, pp.103-110, 2015
Abstract:

Development and application of the hybrid parallel evolutionary-conjugated gradient algorithm for searching for new, stable atomic arrangements of the two-dimensional graphene-like carbon lattices was described in this paper. The main goal of the optimization is to find stable arrangements of carbon atoms under imposed conditions (e.g. density, shape and size of the unit cell). Such configurations correspond to the minimal values of the total potential energy of the atomic system. Thus, the fitness function is formulated as the total potential energy of the atoms. Interactions between carbon atoms are modeled using Adaptive Intermolecular Reactive Bond Order potential. The parallel approach used in computations allows significant reduction of computation time. Validation of the achieved results and example of the model of new 2D material obtained using presented method were presented in this paper. The numerical scalability tests of the algorithm were performed on the IBM BlueGene/Q supercomputer.

Keywords:

nano-scale modeling, carbon materials, AIREBO potential, evolutionary algorithm, conjugate gradient minimization, parallel computing

Affiliations:
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
5.Dziatkiewicz J., Kuś W., Majchrzak E., Burczyński T., Turchan Ł., Bioinspired Identification of Parameters in Microscale Heat Transfer, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, ISSN: 1543-1649, DOI: 10.1615/IntJMultCompEng.2014007963, Vol.12, No.1, pp.79-89, 2014
Abstract:

The paper is devoted to the identification of microscale heat-transfer parameters. The numerical modeling of short-pulse laser interaction with thin metal films is considered. The hyperbolic two-temperature model describing the temporal and spatial evolution of the lattice and electrons temperatures in the irradiated metal is applied. This model consists of four equations: two equations concern the electron and lattice temperatures; the later ones determine the dependencies between heat fluxes and temperatures. The short-pulse laser interaction with the film is taken into account by introducing an internal volumetric heat source to the equation describing the electron temperature. The equations concerning the electrons and lattice temperatures are joined by coupling factor G, which characterizes the energy exchange between phonons and electrons. The relations between electron heat flux and electron temperature and between the lattice heat flux and lattice temperature contain the parameters ?e and ?l, respectively. The parameter ?e is the relaxation time of free electrons in metals; the parameter ?l is the relaxation time in phonon collisions. The one-dimensional problem is analyzed. (Heat transfer in the direction perpendicular to the thin film is taken into account.) The nonflux conditions can be accepted at the front surface irradiated by a laser pulse and the back surface. The initial conditions are also assumed. The direct problem is solved by the explicit scheme of the finite difference method. The results of the computations are partially compared with the experimental data available in literature. The inverse problem discussed here consists in the simultaneous identification of three parameters, namely, the coupling factor G and relaxation times ?e and ?l. To solve such a problem, the electron temperature history at the irradiated surface of the thin film is taken into account. The inverse problems can be formulated as optimization problems and solved by means of bioinspired algorithms. The objective function is formulated on the basis of the known measured and numerical simulated values of temperature. The minimization of the objective function allows one to find the design variables vector, which may contain the parameters of the coupling factor and time coefficients in the presented case. The inverse problems are ill-defined problems, and the identification may lead to different results with the same objective function value. The objective function can have many local minima, and therefore the bioinspired algorithm is used in the paper.

Keywords:

multiscale modeling, two-temperature model, identification, bioinspired algorithms

Affiliations:
Dziatkiewicz J.-Silesian University of Technology (PL)
Kuś W.-other affiliation
Majchrzak E.-other affiliation
Burczyński T.-other affiliation
Turchan Ł.-Silesian University of Technology (PL)
6.Kuś W., Burczyński T., Identification of stochastic material properties in multiscale modelling, COMPUTER METHODS IN MATERIALS SCIENCE / INFORMATYKA W TECHNOLOGII MATERIAŁÓW, ISSN: 1641-8581, Vol.11, pp.524-530, 2011
Abstract:

The paper is devoted to multiscale identification of material properties in microscale. The identification process allows one to identify properties (like material constants, geometry) in microscale on the basis of measurements performed for macroscale. The presented approach assumes stochastic material properties in microscale. The identification problem is formulated as minimization of a functional which represents a distance between measured and theoretical values of displacements and strains. The Monte Carlo method combined with the finite element method is used to obtain theoretical displacements and strains values. The identification problem is solved with use of an evolutionary algorithm.

Keywords:

identification, stochastic, multiscale, FEM

Affiliations:
Kuś W.-other affiliation
Burczyński T.-other affiliation
7.Burczyński T., Kuś W., Brodacka A., Multiscale modeling of osseous tissues, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, ISSN: 1429-2955, Vol.48, No.4, pp.855-870, 2010
Abstract:

The paper presents a methodology of the multiscale bone mode ling in which the task of identification of material parameters plays the crucial role. A two-scale analysis of the bone is considered and the problem of identification, formulated as an inverse problem, is examined as an important stage of the modelling process. The human femur bone, built form cancellous and cortical bone, is taken as an example of an n osseous tissue, and the computational multiscale approach is considered. The methodology presented in the paper allows one to analyze the two-scale model with the use of computational homogenization. The representative volume element (RVE) is created for the microstructure of the basis of micro-CT scans. The macro and micro model analyses are performed by using the finite element method. The identification of trabeculae material parameters on the micro-level is considered as the minimization problem which is solved using evolutionary computing.

Keywords:

multiscale modeling of bone, computational homogenization, identification of material parameters

Affiliations:
Burczyński T.-other affiliation
Kuś W.-other affiliation
Brodacka A.-other affiliation

Conference papers
1.Szczepanik M., Poteralski A., Długosz A., Kuś W., Burczyński T., Optimization of thermomechanical structures using PSO, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), pp.204-1-7, 2011
2.Szczepanik M., Kuś W., Burczyński T., Swarm optimization of stiffeners locations in 2-D structures, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), DOI: 10.2478/v10175-012-0032-7, pp.173-1-7, 2011
Abstract:

The paper is devoted to an application of the swarm methods and the finite element method to optimization of the stiffeners location in the 2-D structures (plane stress, bending plates and shells). The structures are optimized for the stress and displacement criteria. The numerical examples demonstrate that the method based on swarm computation is an effective technique for solving computer aided optimal design.

Keywords:

swarm algorithms, optimization, finite element method (FEM), bars, plane stress, bending plates, shells

Affiliations:
Szczepanik M.-other affiliation
Kuś W.-other affiliation
Burczyński T.-other affiliation

Conference abstracts
1.Mrozek A., Kuś W., Burczyński T., Modelling of molybdenum-based 2D materials , CMM-2017, 22nd International Conference on Computer Methods in Mechanics, 2017-09-13/09-16, Lublin (PL), pp.MS14-27-MS14-28, 2017
Abstract:

The flat, two dimensional materials play important role in the research and industrial applications in the last 15 years. The new materials with flat atomic structures are discovered every month. The focus of the paper is on the modelling of the single layer molybdenum disulphide based material. The numerical simulations and mechanical material properties are described and discussed.

Keywords:

molybdenum, two dimensional materials, molecular modelling, MoS2

Affiliations:
Mrozek A.-other affiliation
Kuś W.-other affiliation
Burczyński T.-IPPT PAN
2.Burczyński T., Mrozek A., Kuś W., Generation of graphene-like atoms structures by means of memetic algorithms, ECCOMAS 2016, European Congress on Computational Methods in Applied Sciences and Engineering, 2016-06-05/06-10, Hersonissos (GR), No.9447, pp.1, 2016
Keywords:

carbon nano-structures, atom structures, memetic algorithms

Affiliations:
Burczyński T.-other affiliation
Mrozek A.-other affiliation
Kuś W.-other affiliation
3.Burczyński T., Mrozek A., Kuś W., Computational models of new graphene-like nano-structures, SolMech 2016, 40th Solid Mechanics Conference, 2016-08-29/09-02, Warszawa (PL), No.P253, pp.1-2, 2016
Keywords:

carbon nano-structures, conjugated gradient method, evolutionary algorithm

Affiliations:
Burczyński T.-other affiliation
Mrozek A.-other affiliation
Kuś W.-other affiliation
4.Kuś W., Brodacka A., Burczyński T., Identification of trabecular bone material properties in multiscale model of femur bone, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), pp.175-1-2, 2011
5.Beluch W., Burczyński T., Kuś W., Parallel and distributed computations in evolutionary and immune optimization of laminates, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), pp.168-1-2, 2011
6.Kuś W., Brodacka A., Burczyński T., The cellular automata parameters identification with use of parallel evolutionary algorithm, CMM 2011, 19th International Conference on Computer Methods in Mechanics, 2011-05-09/05-12, Warszawa (PL), pp.250-1-2, 2011