Print Email Facebook Twitter Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement Title Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures Author Erdös, M. (TU Delft Engineering Thermodynamics) Galteland, O. (Norwegian University of Science and Technology (NTNU)) Bedeaux, Dick (Norwegian University of Science and Technology (NTNU)) Kjelstrup, Signe (Norwegian University of Science and Technology (NTNU)) Moultos, O. (TU Delft Engineering Thermodynamics) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2020 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. Subject nanothermodynamicsporous systemsmolecular simulationdifferential pressureintegral pressureMolecular simulationIntegral pressurePorous systemsNanothermodynamicsDifferential pressure To reference this document use: http://resolver.tudelft.nl/uuid:94157a71-38e6-4c32-b89a-c7d70e442905 DOI https://doi.org/10.3390/nano10020293 ISSN 2079-4991 Source Nanomaterials, 10 (2) Part of collection Institutional Repository Document type journal article Rights © 2020 M. Erdös, O. Galteland, Dick Bedeaux, Signe Kjelstrup, O. Moultos, T.J.H. Vlugt Files PDF nanomaterials_10_00293.pdf 3.08 MB Close viewer /islandora/object/uuid:94157a71-38e6-4c32-b89a-c7d70e442905/datastream/OBJ/view