Versatile Dynamics Simulator: Dedicated Particle Dynamics Software for Construction Materials Science

V Smirnov and E Korolev, INTERNATIONAL SCIENTIFIC CONFERENCE ENERGY MANAGEMENT OF MUNICIPAL FACILITIES AND SUSTAINABLE ENERGY TECHNOLOGIES, EMMFT 2018, VOL 1, 982, 798-808 (2020).

DOI: 10.1007/978-3-030-19756-8_76

Design and discovery of materials guided by theory and computation is the current trend in materials science. The majority of modern building materials can be thought of as dispersions. Thus, particle systems should be considered as reasonable representations of both compositions and composites. Nowadays, there are numerous software packages available for modeling the particle dynamics. However, nearly all of such packages are targeted only to nano- and microscale spatial levels. For the R&D in building materials science, some specific functionality for macroscale modeling, along with simplified pairwise potentials, but complicated initial distributions and topology analysis methods have to be implemented. In the present article, we briefly represent the pathway from the problem of modeling the building materials as particle systems, through the general method of particle dynamics to the task of multiscale modeling, where we need unified modeling methods and single software implementation. Then, we introduce the Versatile Dynamics Simulator - dedicated software implementation of classical dynamics that was designed taking into account the demands of building materials science. Design goals and current state of the software are described.

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