Scientific and technical journal ISSN 2587-9707 |
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PREDICTING THE BEHAVIOR OF ENGINEERED BARRIER MATERIALS BASED ON MOLECULAR DYNAMICS SIMULATION
JOURNAL: 2024, ¹ 3 (28), p. 83-95AUTHORS: K.A. Boldyrev, A.A. Glushak, V.V. Pisarev, G.S. Smirnov, E.V. Tararushkin, P.S. Mikhailova
ANNOTATION:
This article overviews global and Russian atomistic modelling experience in exploring the properties of clay and cement-based materials for the long-term safety assessment of high-level waste (HLW) repositories. It explains the general concept of molecular dynamics simulation providing some case studies solved based on it. It discusses the accuracy of the calculated parameters and coefficients, as well as their potential incorporation into multiscale models enabling the assessment of the engineered barrier evolution and the HLW repository safety.
Keywords: radioactive waste, radioactive waste disposal site, molecular dynamics, mathematical modeling, degradation, engineered barrier systems, clays.
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Boldyrev K. A., Glushak A. A., Pisarev V. V., Smirnov G. S., Tararushkin E. V., Mikhailova P. S. Predicting the behavior of engineered barrier materials based on molecular dynamics simulation. Radioactive Waste, 2024, no. 3 (28), pp. 83—95. DOI: 10.25283/2587-9707-2024-3-83-95. (In Russian).