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SuSMoST: Surface Science Modeling and Simulation Toolkit

preprint
submitted on 02.05.2019 and posted on 03.05.2019 by Sergey Akimenko, Galina Anisimova, Anastasiia Fadeeva, Vasilii Fefelov, Vitaly Gorbunov, Tatiana Kayumova, Myshlyavtsev Myshlyavtsev, Marta Myshlyavtseva, Pavel Stishenko
We offer the scientific community the Surface Science Modelling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST one is able to predict or explain the structure and thermodynamics properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models from atomic description of adsorption complexes. So it can be routinely used for a wide class of adsorption systems. SuSMoST aids ab initio calculations of interactions between adsorbed species. In particular it generates surface samples considering symmetry of adsorption complexes. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamics quantities such as mean energy, coverage, density, heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, etc.

Funding

Development of the software package for modeling of physico-chemical processes on the surface

Russian Science Foundation

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History

Email Address of Submitting Author

PavelStishenko@yandex.ru

Institution

Omsk State Technical University

Country

Russia

ORCID For Submitting Author

0000-0003-4653-9899

Declaration of Conflict of Interest

Authors declare that there is no conflict of interest regarding the publication of this article

Version Notes

version 1.0

Exports