These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 02.05.2019 and posted on 03.05.2019by 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.