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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…
Geometrical methods have become increasingly important in understanding both thermodynamics and information theory. In particular, dual affine (Hessian) geometry offers a powerful unification of concepts by recasting Legendre…
Effect of confinement on the liquid-liquid transition of water are studied by simulations in the Gibbs ensemble. Upon cooling along the liquid-vapor coexistence curve, confined water undergoes transition from normal to strongly tetrahedral…
Legendre transform between thermodynamic quantities such as the Helmholtz free energy and entropy plays a key role in the formulation of the canonical ensemble. In the standard treatment, the transform exchanges the independent variable…
The task of finding a consistent relationship between a quantum Hamiltonian and a classical Lagrangian is of utmost importance for basic, but ubiquitous techniques like canonical quantization and path integrals. Nonconvex kinetic energies…
We describe the thermodynamic state of a highly confined single-phase and single-component fluid in a slit pore using Hill's thermodynamics of small systems. This theory was more recently named nanothermodynamics. We start by constructing…
We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a…
The quantum phase transition from the Mott insulator state to the superfluid in the Bose-Hubbard model is investigated. We research one, two and three dimensional lattices in the truncated Wigner approximation. We compute both kinetic and…
We examine the competition between adhesive and bending energies for few-layered graphene samples placed on rigid, microscale-corrugated substrates. Using atomic force microscopy, we show that the graphene undergoes a sharp "snap-through"…
The one-dimensional penetrable-square-well fluid is studied using both analytical tools and specialized Monte Carlo simulations. The model consists of a penetrable core characterized by a finite repulsive energy combined with a short-range…
A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…
By writing the flow equations for the continuum Legendre effective action (a.k.a. Helmholtz free energy) with respect to a particular form of smooth cutoff, and performing a derivative expansion up to some maximum order, a set of…
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the…
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…
Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…
Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in…
The adsorption of a near-critical fluid confined in a slit pore is investigated by means of density functional theory and by Monte Carlo simulation for a Lennard-Jones fluid. Our work was stimulated by recent experiments for SF_6 adsorbed…
We consider the one-dimensional massive Thirring model formulated on the lattice with staggered fermions and an auxiliary compact vector (link) field, which is exactly solvable and shows a phase transition with increasing the chemical…
The phase behavior of hard rectangular rods with length L and diameter D is studied in a narrow slit-like pore using the Parsons-Lee density functional theory. Using the restricted orientation approximation, we find strong adsorption at the…
We discuss the Lebwohl-Lasher model of nematic liquid crystals in a confined geometry, using Monte Carlo simulation and mean-field theory. A film of material is sandwiched between two planar, parallel plates that couple to the adjacent…