Deep learning–assisted phase equilibrium analysis for producing natural hydrogen

Tao Zhang*, Yanhui Zhang, Klemens Katterbauer, Abdallah Al Shehri, Shuyu Sun*, Ibrahim Hoteit*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


The development of natural hydrogen is an emerging topic in the current energy transition trend. The production process involves compositional multiphase flow via subsurface porous media. This makes studying the compositional phase equilibrium behavior essential for reliable reservoir simulation and prediction. Herein, we develop an iterative flash calculation scheme and a deep learning algorithm using a thermodynamics-informed neural network (TINN) to perform accurate, robust, and fast phase equilibrium calculations for realistic fluid mixtures of natural hydrogen. The application of TINN architecture can accelerate the calculations for nearly 20 times. The effect of capillarity on phase equilibrium states is demonstrated. Based on simulation results, suggestions for the natural hydrogen industry chain are provided to control the possible phase transitions under certain environmental conditions that may be observed in the natural hydrogen reservoirs, storage and transportation facilities. The extremely low critical temperature of hydrogen challenges the robustness of flash calculations but facilitates the separation of impurities by liquefying certain undesired species. Moreover, phase transitions under control can be an effective approach for carbon dioxide capture and sequestration with optimized operating conditions over the phase equilibrium analysis.

Original languageEnglish (US)
Pages (from-to)473-486
Number of pages14
JournalInternational Journal of Hydrogen Energy
StatePublished - Jan 2 2024

Bibliographical note

Publisher Copyright:
© 2023 Hydrogen Energy Publications LLC


  • Flash calculation
  • Phase equilibrium
  • Thermodynamics-informed neural network
  • White hydrogen

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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