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

Mate Erdös, Olav Galteland, Dick Bedeaux, Signe Kjelstrup, Othon Moultos, Thijs Vlugt

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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., < 5σfluid ), the ratio of the two driving forces considerably deviates from 1.
Original languageEnglish
Article number293
Number of pages12
JournalNanomaterials
Volume10
Issue number2
DOIs
Publication statusPublished - 2020

Keywords

  • nanothermodynamics
  • porous systems
  • molecular simulation
  • differential pressure
  • integral pressure
  • Molecular simulation
  • Integral pressure
  • Porous systems
  • Nanothermodynamics
  • Differential pressure

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