Related papers: Surface Phase Diagrams from Nested Sampling
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
We examine the reversible adsorption of spherical solutes on a random site surface in which the adsorption sites are uniformly and randomly distributed on a substrate. Each site can be occupied by one solute provided that the nearest…
An exact analytical solution of the statistical multifragmentation model is found in thermodynamic limit. Excluded volume effects are taken into account in the thermodynamically self-consistent way. The model exhibits a 1-st order phase…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
We apply the recently developed triangular tessellation technique as presented in [J. de Graaf et al., Phys. Rev. E 80, 051405 (2009)] to calculate the free energy associated with the adsorption of anisotropic colloidal particles at a flat…
We report on experiments performed within the Knudsen boundary layer of a low-pressure gas. The non-invasive probe we use is a suspended nano-electro-mechanical string (NEMS), which interacts with $^4$He gas at cryogenic temperatures. When…
Studying physical mechanisms and common geometric principles underlying known spherical packings is crucial for rational design of synthetic nanocontainers. Here we model the growth of small spherical shells containing n<72 identical…
Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
Monte Carlo or Molecular Dynamics calculations of surfaces of Lennard-Jones systems often indicate, apart from a gradual disordering of the surface called surface melting, the presence of a phase transition at the surface, but cannot…
Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
In this study, we advance the understanding of non-equilibrium systems by deriving thermodynamic relations for a heat engine operating under an exponentially decreasing temperature profile. Such thermal configurations closely mimic…
The paper presents the theory of planar ballistic SNS junctions with equal Fermi velocities and effective masses in all layers. The theory takes into account phase gradients in superconducting layers commonly ignored in the past. At $T=0$…
The contributions of heat and work in generating a new surface area are considered. Unlike the classical theory of vapor/droplet equilibrium, which associates changing surface areas with work done against the surface tension, an alternative…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
We study the phase diagram and finite temperature properties of an integrable generalization of the one-dimensional super-symmetric t-J model containing interactions explicitly breaking parity-time reversal (PT) symmetries. To this purpose,…
The formalism of Riemannian geometry is applied to study the phase transitions in Nambu -Jona Lasinio (NJL) model. Thermodynamic geometry reliably describes the phase diagram, both in the chiral limit and for finite quark masses. The…
We develop a deep neural network (DNN) that accounts for the phase behaviors of polymer-containing liquid mixtures. The key component in the DNN consists of a theory-embedded layer that captures the characteristic features of the phase…