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

Erdős, Máté; Galteland, Olav; Bedeaux, Dick; Kjelstrup, Signe; Moultos, Othonas A.; Vlugt, Thijs J. H.

doi:10.3390/nano10020293

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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

PoreLab, Department of Chemistry, Norwegian University of Science and Technology, 7031 Trondheim, Norway

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)

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Abstract

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. View Full-Text

Keywords: nanothermodynamics; porous systems; molecular simulation; differential pressure; integral pressure

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MDPI and ACS Style

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. https://doi.org/10.3390/nano10020293

AMA Style

Erdős M, Galteland O, Bedeaux D, Kjelstrup S, Moultos OA, Vlugt TJH. Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures. Nanomaterials. 2020; 10(2):293. https://doi.org/10.3390/nano10020293

Chicago/Turabian Style

Erdős, Máté, Olav Galteland, Dick Bedeaux, Signe Kjelstrup, Othonas A. Moultos, and Thijs J.H. Vlugt. 2020. "Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures" Nanomaterials 10, no. 2: 293. https://doi.org/10.3390/nano10020293

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