Miroslav Iliaš

Ментор
Miroslav Iliaš — leading scientist at JINR (ОИЯИ — Объединенный институт ядерных исследований)

Контакты
milias@theor.jinr.ru
miro.ilias@gmail.com

Тематическая ментора группа в ВК
https://vk.ru/molmat_modeling

Проект: Interatomic potentials in atomistic modelling of adsorption on surfaces
Synthesis of new elements of the periodic table is under ongoing efforts at FLNR JINR). Technically, the experimental setup contains detector where a synthetized atom or its compound gets adsorbed. From measured data, one can approximately deduce the adsorption enthalpy. Here, the computational molecular physics can render assistance to experimentalists, for example, in predicting adsorption enthalpies. This is because adsorption of superheavy elements (SHEs), their lighter homologues and their various compounds on detector surfaces (like gold, quartz, selenium and others) can be modelled at the atomic level.

Mentoring student will utilize open-source tools for fast and automated modeling of adsorptions. One such tool is ASE — Atomic Simulation Environment (https://ase-lib.org/) — with connected codes to simulate adsorption processes of various adsorbates and surfaces. Furthermore, the participant shall employ modern computational methods for emulating interatomic potentials (IP) based on machine learning (ML) and neural networks (NN). Nowadays there are several tools available for utilizing so called machine learned interatomic potentials (MLIP), let us name few — ALIGNN, CHGNet, DeePMD-kit, M3GNet, MACE (3), all of them interfaced to ASE.

Комментарий
Mentoring will be in English, there will be a co-mentor in the projects, Dr. Dipayan Sen.

Mentors help interested students to install ASE and related tools on their personal computers. Students are then invited to run demonstration programs from https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/projects/adsorptions_with_ase.

Experimentalists in the sector of Dr. Nikolay Victorovich Aksenov from the Flerov Laboratory of Nuclear Reactions of JINR (https://flerovlab.jinr.ru/) can provide, according to their convenience, consultations concerning synthesis of superheavy elements and their adsorptions on detector surfaces.