International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis

Publications

Book

Mathematical Modeling of Emission in Small-Size Cathode

Danilov V., Gaydukov R., Vadim Kretov.

Springer, 2020.

Article

Atomistic modeling of phengite and molecular mechanisms of NH4+ and K+ diffusional mobility in its structure

Tararushkin E., Glushak A., Rudmin M. et al.

Applied Clay Science. 2026. Vol. 291.

Book chapter

Scaling Up Molecular Hydrodynamics of Non-Laminar Flows with GPU-Aware MPI

Khnkoian G., Galigerov V., Grishichkin Y. et al.

In bk.: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891). Vol. 2891. Springer, 2026. P. 532-545.

All publications

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About the Laboratory

The research agenda of the Laboratory is based on three pillars:

Development of new mathematical methods and algorithms for atomistic-based multiscale modelling and simulation.
Implementation of these methods using novel supercomputer technologies.
Using these tools to solve actual interdisciplinary scientific and technological problems: water-based biomolecular systems; minerals, clays and cements; gas hydrates; filtration processes in porous media; glassy and amorphous states; polymer materials; radiation damage of materials etc.