scholarly journals Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations

2018 ◽  
Vol 116 (21-22) ◽  
pp. 3417-3424
Author(s):  
J. M. Míguez ◽  
P. Gómez-Álvarez ◽  
M. M. Piñeiro ◽  
B. Mendiboure ◽  
F. J. Blas
Keyword(s):  
Interfacial Phenomena ◽  
Lennard Jones ◽  
Gcmc Simulations ◽  
Slit Pores

Poiseuille flow of Lennard-Jones fluids in narrow slit pores

2000 ◽  
Vol 112 (4) ◽  
pp. 1984-1994 ◽  
Author(s):  
Karl P. Travis ◽  
Keith E. Gubbins
Keyword(s):  
Poiseuille Flow ◽  
Narrow Slit ◽  
Lennard Jones ◽  
Slit Pores

scholarly journals Pore-Width-Dependent Preferential Interaction of sp2Carbon Atoms in Cyclohexene with Graphitic Slit Pores by GCMC Simulation

2011 ◽  
Vol 2011 ◽  
pp. 1-7 ◽  
Author(s):  
Natsuko Kojima ◽  
Tomonori Ohba ◽  
Yasuhiko Urabe ◽  
Hirofumi Kanoh ◽  
Katsumi Kaneko
Keyword(s):  
Pore Wall ◽  
Graphitic Carbon ◽  
Pore Width ◽  
Preferential Interaction ◽  
Lennard Jones ◽  
Molecular Arrangement ◽  
Gcmc Simulation ◽  
The Difference ◽  
Slit Pores ◽  
Grand Canonical

The adsorption of cyclohexene with two sp2and four sp3carbon atoms in graphitic slit pores was studied by performing grand canonical Monte Carlo simulation. The molecular arrangement of the cyclohexene on the graphitic carbon wall depends on the pore width. The distribution peak of the sp2carbon is closer to the pore wall than that of the sp3carbon except for the pore width of 0.7 nm, even though the Lennard-Jones size of the sp2carbon is larger than that of the sp3carbon. Thus, the difference in the interactions of the sp2and sp3carbon atoms of cyclohexene with the carbon pore walls is clearly observed in this study. The preferential interaction of sp2carbon gives rise to a slight tilting of the cyclohexene molecule against the graphitic wall. This is suggestive of a π-π interaction between the sp2carbon in the cyclohexene molecule and graphitic carbon.

Phase diagram of Lennard-Jones fluid confined in slit pores

2010 ◽  
Vol 490 (4-6) ◽  
pp. 165-171 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Toshiki Mima ◽  
Kenji Yasuoka
Keyword(s):  
Phase Diagram ◽  
Lennard Jones ◽  
Slit Pores

scholarly journals Solid–liquid phase transition of Lennard-Jones fluid in slit pores under tensile condition

2000 ◽  
Vol 112 (22) ◽  
pp. 9909-9916 ◽  
Author(s):  
Minoru Miyahara ◽  
Hideki Kanda ◽  
Mutsumi Shibao ◽  
Ko Higashitani
Keyword(s):  
Phase Transition ◽  
Liquid Phase ◽  
Liquid Phase Transition ◽  
Lennard Jones ◽  
Slit Pores ◽  
Solid Liquid
Sign in / Sign up

Export Citation Format

Share Document