A Practical Methodology to Estimate the H2 Storage Capacity of Pure and Binary Hydrates Based on Monte Carlo Simulations

Ioannis N. Tsimpanogiannis, Ioannis G. Economou, Athanassios K. Stubos

Research output: Contribution to journalArticle


A simple methodology is proposed for the evaluation of the H2 storage capacity of pure and binary "H2-promoter" hydrates as a function of pressure and temperature. The methodology explores the three most common hydrate structures and utilizes previously reported Monte Carlo simulations. Such a type of calculations can be valuable during the screening process of various hydrate promoters. However, once attractive cases are identified, it is essential to perform in a subsequent step the experimental confirmation. One of the main purposes of the current approach is to reduce the experimental cost through the identification of the most promising cases to increase the H2 storage capacity. An additional drive for the study is to raise the attention of experimental groups to certain H2 storage scenarios which may seem nonconventional, at least initially, but which have a potential to increase the H2 storage capacity of various hydrate structures.

Original languageEnglish
Pages (from-to)1289-1299
Number of pages11
JournalJournal of Chemical and Engineering Data
Issue number3
Publication statusPublished - 12 Mar 2020


ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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