Automated parallelization of a program for modeling intraparticle diffusion and adsorption in heterogeneous nanoporous media

A.Yu. Doroshenko, M. R. Petryk, D. M. Mykhalyk, P. A. Ivanenko, O.A. Yatsenko

Abstract


Heterogeneous media consisting of thin layers of particles of forked porous structure with different physical-chemical properties are widely used in science-intensive technologies and priority sectors of industry, medicine, ecology, etc. Such layers are distributed systems of pores consisting of two main spaces: micro- and nanopores of particles and macropores and cavities between particles. Mass transfer in the system of heterogeneous media causes two types of mass transfer: diffusion in macropores, owing to interparticle space, and diffusion in the system of micro- and nanopores inside particles of the heterogeneous medium. Intraparticle space has a higher level of adsorptive capacity, and at the same time, has a lower velocity of diffusion intrusion in comparison with interparticle space. In modeling concentra- tion and gradient fields for various diffusible components, an important scientific problem is the identification of kinetic parameters of a transfer, predetermining mass transfer velocity on macro- and micro levels, and also equilibrium conditions. The results of designing and parallelization of a program implementing a Crank-Nicolson scheme using algebra-algorithmic specifications represented in a natural- linguistic form are given. The tools for automated design, synthesis and auto-tuning of programs were applied that provided the translation of algebra-algorithmic schemes into source code in a target programming language and its tuning for execution environment to increase the program performance. Numerical distributions of values of diffusion coefficients for intraparticle transfer along coordinate of medium thickness for various time snapshots were obtained. Based on the results of the identification, the models were checked for adequacy and numerical modeling and analysis of concentration and gradient fields of mass transfer were carried out. The experiment results of auto- tuning the software implementation demonstrated high multiprocessor speedup on test data input.

Prombles in programming 2022; 3-4: 59-68


Keywords


mathematic model; mass transfer; heterogeneous and nanoporous media; automated program design; software auto-tuning, parallel computing

References


KÄRGER, J. & RUTHVEN, D. M. (2002) Diffusion and adsorption in porous solids. In: Schüth, F., Sing, K. S. W. & Weitkamp, J. (eds).

Handbook of Porous Solids. Wenheim: Wiley-VCH. p. 2089-2173.

CHEN, N. Y., DEGNAN, T. F. & SMITH, M. C. (1994) Molecular Transport and Reaction in Zeolites: Design and Application of Shape Selective Catalysis. New York: Wiley.

RUTHVEN, D. (1984) Principles of Adsorption and Adsorption Processes. New York: Wiley.

PETRYK, M. R., MYKHALYK, D. M. & HOIANIUK, I. V. (2020) High-performance methods of identification of kinetic parameter for monodiffusion adsorption mass transfer. Bulletin of National University of Water and Environmental Engineering. [Online] 4 (92). p. 91-104. (in Ukrainian). Available from: http://ep3.nuwm.edu.ua/22117 [Accessed 12/08/2022]

ANDON, P. I. et al. (2018) Algebra-Algorithmic Models and Methods of Parallel Programming. Kyiv: Akademperiodyka. CrossRef

DOROSHENKO, A. et al. (2019) A mixed method of parallel software auto-tuning using statistical modeling and machine learning. Communications in Computer and Information Science. Information and Communication Technologies in Education, Research, and Industrial Applications. 1007. p. 102-123. CrossRef

IVANENKO, P., DOROSHENKO, A. & ZHEREB, K. (2014) TuningGenie: auto-tuning framework based on rewriting rules. Communications in Computer and Information Science. Information and Communication Technologies in Education, Research, and Industrial Applications. 469. p. 139-158. CrossRef

DOROSHENKO, A., ZHEREB, K. & YATSENKO O. (2013) Developing and optimizing parallel programs with algebra-algorithmic and term rewriting tools. Communications in Computer and Information Science. Information and Communication Technologies in Education, Research, and Industrial Applications. 412. p. 70-92. CrossRef

DOROSHENKO, A. & SHEVCHENKO, R. (2006) A rewriting framework for rule-based programming dynamic applications. Fun- damenta Informaticae. [Online] 72 (1-3). p. 95-108. Available from:

KÄRGER, J., GRINBERG, F. & HEITJANS, P. (2005) Diffusion Fundamentals. Leipzig: Leipziger Universitätsverlag.

PETRYK, M. R. & FRAISSARD, J. (2009) Mathematical modeling of nonlinear competitive two-component diffusion in medium of nanoporous particles. Journal of Automation and Information Sciences. 41 (3). p. 37-55. CrossRef

SERGIENKO, I. V. & DEINEKA, V. S. (2009) System analysis of multicomponent distributed systems. Kyiv: Naukova dumka. (in Rus- sian).

PETRYK, M. R., FRAISSARD, J. & MYKHALYK D. M. (2009) Modeling and analysis of concentration fields of nonlinear competitive two-component diffusion in medium of nanoporous particles. Journal of Automation and Information Sciences. 41 (8). p. 13-23. CrossRef




DOI: https://doi.org/10.15407/pp2022.03-04.059

Refbacks

  • There are currently no refbacks.