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
SN - 2079-4991
VL - 10
JO - Nanomaterials
JF - Nanomaterials
IS - 2
M1 - 293
ER -