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

• Published in: Molecular physics Vol. 112; no. 15; pp. 1969 - 1978
• Main Authors: Sengupta, Angan, Behera, Pratik, Adhikari, Jhumpa
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 03.08.2014; Taylor & Francis Ltd
• Subjects: confined fluids; Fluids; Grand canonical Monte Carlo; Monte Carlo simulation; slit pores; triangle-well fluids
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2013.877166

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).