Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement

Relation between the Differential and Integral Pressures

Journal article (2020)

Authors

M. Erdös Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Galteland Norwegian University of Science and Technology (NTNU)
Dick Bedeaux Norwegian University of Science and Technology (NTNU)
Signe Kjelstrup Norwegian University of Science and Technology (NTNU)
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2020 M. Erdös, O. Galteland, Dick Bedeaux, Signe Kjelstrup, O. Moultos, T.J.H. Vlugt
DOI: https://doi.org/10.3390/nano10020293
More Info
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Published Date

2020

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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., < 5σfluid ), the ratio of the two driving forces considerably deviates from 1.