Evolution of methane density during melting in nanopores

E Dundar (1) , C Wexler (2) , L Firlej (2, 3) , P Llewellin (1) , B Kuchta (1, 2, 4)

1 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
2 Mizzou - University of Missouri [Columbia]
3 L2C - Laboratoire Charles Coulomb
4 Wroclaw University of Science and Technology

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: Nanopores; Methane; Melting; Structural heterogeneity

Domains: Theoretical and/or physical chemistry

E Dundar, C Wexler, L Firlej, P Llewellin, B Kuchta. Evolution of methane density during melting in nanopores. Journal of Molecular Modeling, 2017, 23 (2), pp.44. ⟨10.1007/s00894-017-3211-5⟩. ⟨hal-01813863⟩