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

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

Research output: Contribution to journalArticle

Abstract

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
Volume28
Issue number34
DOIs
StatePublished - Jul 1 2016
Externally publishedYes

Fingerprint

Molecular crystals
Nanotubes
Integral equations
integral equations
Hydrogen
nanotubes
inclusions
Molecular dynamics
hydrogen
molecular dynamics
crystals
simulation
Crystals
Computer simulation
Gibbs free energy
Adsorption isotherms
Encapsulation
Spatial distribution
closures
spatial distribution

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes. / Lomba, Enrique; Quijano, Cecilia; Notario, Rafael; Sánchez-Gil, V.

In: Journal of Physics Condensed Matter, Vol. 28, No. 34, 344006, 01.07.2016.

Research output: Contribution to journalArticle

@article{415b28469fcb4d1186fc563b23de6a47,
title = "An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes",
abstract = "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.",
keywords = "confined fluids, fluid inclusions, intergral equations, molecular simulation, nanostructured materials",
author = "Enrique Lomba and Cecilia Quijano and Rafael Notario and V. S{\'a}nchez-Gil",
year = "2016",
month = "7",
day = "1",
doi = "10.1088/0953-8984/28/34/344006",
language = "English (US)",
volume = "28",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "34",

}

TY - JOUR

T1 - An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes

AU - Lomba, Enrique

AU - Quijano, Cecilia

AU - Notario, Rafael

AU - Sánchez-Gil, V.

PY - 2016/7/1

Y1 - 2016/7/1

N2 - 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.

AB - 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.

KW - confined fluids

KW - fluid inclusions

KW - intergral equations

KW - molecular simulation

KW - nanostructured materials

UR - http://www.scopus.com/inward/record.url?scp=84978786287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84978786287&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/28/34/344006

DO - 10.1088/0953-8984/28/34/344006

M3 - Article

AN - SCOPUS:84978786287

VL - 28

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 34

M1 - 344006

ER -