Review of application of molecular dynamic simulations in geological high-level radioactive waste disposal

Zhaoyang Ma, Ranjith Pathegama Gamage, Tharaka Rathnaweera, Lie Kong

Research output: Contribution to journalReview ArticleResearchpeer-review

13 Citations (Scopus)

Abstract

This review summarizes current progress in molecular dynamic (MD) simulation in the context of geological high-level radioactive waste disposal (HLRW). Geological HLRW disposal is a long-term thermal-hydraulic-mechanical-chemical (THMC) coupling process; hence, it is difficult to model actual geological HLRW disposal conditions experimentally. MD simulation has been adopted as an alternative method to address geological HLRW disposal issues. This paper reviews the application of MD simulation in geological HLRW disposal in the last two decades. The swelling of clay minerals, and the transport and adsorption properties of ions are reviewed and discussed. The paper concludes with highlights of future directions of MD simulation in HLRW disposal. The application of MD simulation in geological HLRW disposal is still in its infancy and several problems remain to be solved.

Original languageEnglish
Pages (from-to)436-449
Number of pages14
JournalApplied Clay Science
Volume168
DOIs
Publication statusPublished - 1 Feb 2019

Keywords

  • Adsorption
  • High-level radioactive waste
  • Molecular dynamics
  • Swelling
  • Thermal-hydraulic-mechanical-chemical coupling
  • Transport

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