Perspectives on molecular modeling of supercritical fluids: From equations of state to molecular simulations. Recent advances, remaining challenges and opportunities

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Abstract

Knowing the behavior of fluids in the near critical region is a problem of scientific relevance and practical implications. However, some of the unique phenomena happening in this region can only be captured with theoretical methods if the fluctuations in the density and composition, as one approaches the critical point, are explicitly considered. This article provides an overview of the field of molecular modeling and supercritical fluids focused on recent applications of molecular-based equations of state and molecular simulations explicitly taking into account the singular behavior in the near critical region. Remaining challenges and opportunities in this field are also addressed here. As molecular-based equations of state become more precise and global, and force fields and molecular simulation are more affordable, it is expected that these modeling tools become routinely used for process design, as a bridge linking fundamental knowledge and practical applications.

Original languageBritish English
Pages (from-to)41-50
Number of pages10
JournalJournal of Supercritical Fluids
Volume134
DOIs
StatePublished - Apr 2018

Keywords

  • Carbon dioxide
  • Crossover SAFT equations
  • Molecular modeling
  • Molecular simulations
  • Supercritical fluids
  • Water

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