Legendre-Fenchel transforms capture layering transitions in porous media

被引：6

作者：

Galteland, Olav ^{[1
]}

Bering, Eivind ^{[2
]}

Kristiansen, Kim ^{[1
]}

Bedeaux, Dick ^{[1
]}

Kjelstrup, Signe ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Chem, PoreLab, N-7491 Trondheim, Norway

[2] Norwegian Univ Sci & Technol, Dept Phys, PoreLab, N-7491 Trondheim, Norway

来源：

NANOSCALE ADVANCES | 2022年 / 4卷 / 12期

关键词：

Compendex;

D O I：

10.1039/d1na00846c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have investigated the state of a nanoconfined fluid in a slit pore in the canonical and isobaric ensembles. The systems were simulated with molecular dynamics simulations. The fluid has a transition to a close-packed structure when the height of the slit approaches the particle diameter. The Helmholtz energy is a non-convex function of the slit height if the number of particles does not exceed that of one monolayer. As a consequence, the Legendre transform cannot be applied to obtain the Gibbs energy. The Gibbs energy of a non-deformable slit pore can be transformed into the Helmholtz energy of a deformable slit pore using the Legendre-Fenchel transform. The Legendre-Fenchel transform corresponds to the Maxwell construction of equal areas.

引用

页码：2660 / 2670

页数：11

共 29 条

[1]

Abel Lionel., 1963, METATHEATRE

[2]

Bedeaux D., 2020, NANOTHERMODYNAMICS G

[3] A Legendre-Fenchel Transform for Molecular Stretching Energies [J].