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Article

Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a Slit Pore

PoreLab, Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
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Nanomaterials 2021, 11(1), 165; https://doi.org/10.3390/nano11010165
Received: 2 December 2020 / Revised: 1 January 2021 / Accepted: 6 January 2021 / Published: 11 January 2021
(This article belongs to the Special Issue Nanoscale Thermodynamics)
We have described for the first time the thermodynamic state of a highly confined single-phase and single-component fluid in a slit pore using Hill’s thermodynamics of small systems. Hill’s theory has been named nanothermodynamics. We started by constructing an ensemble of slit pores for controlled temperature, volume, surface area, and chemical potential. We have presented the integral and differential properties according to Hill, and used them to define the disjoining pressure on the new basis. We identified all thermodynamic pressures by their mechanical counterparts in a consistent manner, and have given evidence that the identification holds true using molecular simulations. We computed the entropy and energy densities, and found in agreement with the literature, that the structures at the wall are of an energetic, not entropic nature. We have shown that the subdivision potential is unequal to zero for small wall surface areas. We have showed how Hill’s method can be used to find new Maxwell relations of a confined fluid, in addition to a scaling relation, which applies when the walls are far enough apart. By this expansion of nanothermodynamics, we have set the stage for further developments of the thermodynamics of confined fluids, a field that is central in nanotechnology. View Full-Text
Keywords: Hill’s thermodynamics of small systems; porous media; integral pressure; molecular simulation Hill’s thermodynamics of small systems; porous media; integral pressure; molecular simulation
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MDPI and ACS Style

Galteland, O.; Bedeaux, D.; Kjelstrup, S. Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a Slit Pore. Nanomaterials 2021, 11, 165. https://doi.org/10.3390/nano11010165

AMA Style

Galteland O, Bedeaux D, Kjelstrup S. Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a Slit Pore. Nanomaterials. 2021; 11(1):165. https://doi.org/10.3390/nano11010165

Chicago/Turabian Style

Galteland, Olav, Dick Bedeaux, and Signe Kjelstrup. 2021. "Nanothermodynamic Description and Molecular Simulation of a Single-Phase Fluid in a Slit Pore" Nanomaterials 11, no. 1: 165. https://doi.org/10.3390/nano11010165

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