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Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

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Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands
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PoreLab, Department of Chemistry, Norwegian University of Science and Technology, 7031 Trondheim, Norway
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Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(2), 293; https://doi.org/10.3390/nano10020293
Received: 12 January 2020 / Revised: 3 February 2020 / Accepted: 5 February 2020 / Published: 9 February 2020
(This article belongs to the Special Issue Nanoscale Thermodynamics)
The accurate description of the behavior of fluids in nanoporous materials is of great importance for numerous industrial applications. Recently, a new approach was reported to calculate the pressure of nanoconfined fluids. In this approach, two different pressures are defined to take into account the smallness of the system: the so-called differential and the integral pressures. Here, the effect of several factors contributing to the confinement of fluids in nanopores are investigated using the definitions of the differential and integral pressures. Monte Carlo (MC) simulations are performed in a variation of the Gibbs ensemble to study the effect of the pore geometry, fluid-wall interactions, and differential pressure of the bulk fluid phase. It is shown that the differential and integral pressure are different for small pores and become equal as the pore size increases. The ratio of the driving forces for mass transport in the bulk and in the confined fluid is also studied. It is found that, for small pore sizes (i.e., < 5 σ fluid ), the ratio of the two driving forces considerably deviates from 1.
Keywords: nanothermodynamics, porous systems, molecular simulation, differential pressure, integral pressure nanothermodynamics, porous systems, molecular simulation, differential pressure, integral pressure
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Erdős, M.; Galteland, O.; Bedeaux, D.; Kjelstrup, S.; Moultos, O.A.; Vlugt, T.J.H. Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures. Nanomaterials 2020, 10, 293.

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