TY - JOUR

T1 - Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement

T2 - Relation between the Differential and Integral Pressures

AU - Erdös, Mate

AU - Galteland, Olav

AU - Bedeaux, Dick

AU - Kjelstrup, Signe

AU - Moultos, Othon

AU - Vlugt, Thijs

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

KW - nanothermodynamics

KW - porous systems

KW - molecular simulation

KW - differential pressure

KW - integral pressure

KW - Molecular simulation

KW - Integral pressure

KW - Porous systems

KW - Nanothermodynamics

KW - Differential pressure

UR - http://www.scopus.com/inward/record.url?scp=85079207988&partnerID=8YFLogxK

U2 - 10.3390/nano10020293

DO - 10.3390/nano10020293

M3 - Article

VL - 10

JO - Nanomaterials

JF - Nanomaterials

SN - 2079-4991

IS - 2

M1 - 293

ER -