Evolution of methane density during melting in nanopores

E Dundar; C Wexler; L Firlej; Ph Llewellin; B Kuchta

doi:10.1007/s00894-017-3211-5

Evolution of methane density during melting in nanopores

J Mol Model. 2017 Feb;23(2):44. doi: 10.1007/s00894-017-3211-5. Epub 2017 Feb 2.

Authors

E Dundar¹, C Wexler², L Firlej^{2

3}, Ph Llewellin¹, B Kuchta^{4

5

6}

Affiliations

¹ Aix Marseille University, CNRS, MADIREL (UMR 7246), 13397, Marseille, France.
² Department of Physics and Astronomy, University of Missouri, Columbia, MO, 65211, USA.
³ Laboratoire Charles Coulomb (L2C), UMR 5221, Université de Montpellier, Montpellier, France.
⁴ Aix Marseille University, CNRS, MADIREL (UMR 7246), 13397, Marseille, France. [email protected].
⁵ Department of Physics and Astronomy, University of Missouri, Columbia, MO, 65211, USA. [email protected].
⁶ Department of Chemistry, Wroclaw University of Technology, 50-370, Wroclaw, Poland. [email protected].

PMID: 28154981
DOI: 10.1007/s00894-017-3211-5

Abstract

Phase properties of gases adsorbed in small nanopores are mainly determined by the pore size and shape as well as the structural heterogeneity of the adsorbate. Here we analyze the evolution of the melting mechanism that occurs in pores <3 nm in size. Melting in slit-shaped graphene pores is compared with melting in SURMOF channel pores with square cross-sections. We show how the melting transformation is related to the adsorption mechanism. We use a graphical representation of the evolution of molecular density as a function of temperature in the nanopores.

Keywords: Melting; Methane; Nanopores; Structural heterogeneity.