An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes

Enrique Lomba, Cecilia Bores, Rafael Notario, V. Sánchez-Gil

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


In this work we have assessed the ability of a recently proposed three-dimensional integral equation approach to describe the explicit spatial distribution of molecular hydrogen confined in a crystal formed by short-capped nanotubes of C50 H10. To that aim we have resorted to extensive molecular simulation calculations whose results have been compared with our three-dimensional integral equation approximation. We have first tested the ability of a single C50 H10 nanocage for the encapsulation of H2 by means of molecular dynamics simulations, in particular using targeted molecular dynamics to estimate the binding Gibbs energy of a host hydrogen molecule inside the nanocage. Then, we have investigated the adsorption isotherm of the nanocage crystal using grand canonical Monte Carlo simulations in order to evaluate the maximum load of molecular hydrogen. For a packing close to the maximum load explicit hydrogen density maps and density profiles have been determined using molecular dynamics simulations and the three-dimensional Ornstein-Zernike equation with a hypernetted chain closure. In these conditions of extremely tight confinement the theoretical approach has shown to be able to reproduce the three-dimensional structure of the adsorbed fluid with accuracy down to the finest details.

Original languageEnglish (US)
Article number344006
JournalJournal of Physics Condensed Matter
Issue number34
StatePublished - Jul 1 2016
Externally publishedYes


  • confined fluids
  • fluid inclusions
  • intergral equations
  • molecular simulation
  • nanostructured materials

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes'. Together they form a unique fingerprint.

Cite this