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Molecular simulation study of triangle-well fluids confined in slit pores

DSpace at IIT Bombay

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Title Molecular simulation study of triangle-well fluids confined in slit pores
 
Creator SENGUPTA, A
BEHERA, P
ADHIKARI, J
 
Subject triangle-well fluids
slit pores
confined fluids
Grand canonical Monte Carlo
DENSITY-FUNCTIONAL THEORY
MONTE-CARLO-SIMULATION
ARGON ADSORPTION
NITROGEN ADSORPTION
THERMODYNAMIC PROPERTIES
CAPILLARY CONDENSATION
COMPUTER-SIMULATION
MESOPOROUS SILICAS
PHASE-TRANSITIONS
CARBON NANOTUBES
 
Description Grand canonical Monte Carlo simulations are used to study the behaviour of triangle-well (TW) fluids with variable well widths confined inside slit pores. The effect of individual factors influencing the properties of confined fluids such as fluid-fluid interactions, pore size and pore wall-fluid interactions are obtained using simulations as it is difficult to experimentally determine the same. An interesting observation of this study is that inside the narrow pore of slit height h* = 5 at the high-pressure condition of P* = 0.8, for the TW fluid with long-range attraction or for the fluid at a low temperature for even a short-range attraction, the density profiles show layering such that there is a sticking tendency of the particles at centre, while there is a depletion of particles near the wall (as the layers at the centre have higher density peak heights than near the walls).
 
Publisher TAYLOR & FRANCIS LTD
 
Date 2014-12-28T11:33:27Z
2014-12-28T11:33:27Z
2014
 
Type Article
 
Identifier MOLECULAR PHYSICS, 112(15)1969-1978
0026-8976
1362-3028
http://dx.doi.org/10.1080/00268976.2013.877166
http://dspace.library.iitb.ac.in/jspui/handle/100/16369
 
Language English