Related papers: Nanothermodynamic description and molecular simula…
We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…
Nanothermodynamics is the thermodynamics of small systems, which are signifcantly affected by their surrounding environments. In nanothermodynamics, Hill introduced the concept of subdivision potential, which charaterizes the…
Nanothermodynamics extends standard thermodynamics to facilitate finite-size effects on the scale of nanometers. A key ingredient is Hill's subdivision potential that accommodates the non-extensive energy of independent small systems,…
A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
In a 2023 Nature Communication, Dong claims that a disjoining chemical potential should be used instead of "Hill's nanothermodynamics" because Hill's subdivision potential "remains elusive to relate...to any experimental observables." Here,…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
Nanoconfinement can drastically change the behavior of liquids, puzzling us with counterintuitive properties. Moreover, it is relevant in applications, including decontamination and crystallization control. It still lacks a systematic…
In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining host and dynamics of the confined fluid impact each other. While this intriguing behavior…
Using a simple example of biological macromolecules which are partitioned between bulk solution and membrane, we investigate T.L. Hill's phenomenological nanothermodynamics for small systems. By introducing a {\em systems size dependent}…
We define the pressure of a porous medium in terms of the grand potential, and compute its value in a nano-confined or nano-porous medium, meaning a medium where thermodynamic equations need be adjusted for smallness. On the nano-scale, the…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
A few decades after Hill's work on nano-thermodynamics, the development of a thermodynamic framework, to account consistently for the fluctuations of small systems due to their interactions with the surrounding environment, is still…
Hydrodynamics is known to have strong effects on the kinetics of phase separation. There exist open questions on how such effects manifest in systems under confinement. Here, we have undertaken extensive studies of the kinetics of phase…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
Topological insulators are states of matter distinguished by the presence of symmetry protected metallic boundary states. These edge modes have been characterised in terms of transport and spectroscopic measurements, but a thermodynamic…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
Confinement influences fluid properties. We show, employing molecular dynamics simulations with explicit solvents, that slit confinement drives a first-order transition for a small nanoparticle between staying at the slit center and binding…
We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…
We use numerical simulations to compute the equation of state of a suspension of spherical, self-propelled nanoparticles. We study in detail the effect of excluded volume interactions and confinement as a function of the system temperature,…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…