Related papers: Surface Phase Diagrams from Nested Sampling
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
Most natural thermodynamic systems operate far from equilibrium, developing persistent currents and organizing into non-equilibrium stationary states (NESSs). Yet, the principles by which such systems self-organize, breaking equilibrium…
We study a system of one-dimensional t-J models coupled to a ladder system. A special choice of the interaction between neighbouring rungs leads to an integrable model with supersymmetry, which is broken by the presence of rung…
In this study, an alloy phase-field model is used to simulate solidification microstructures at different locations within a solidified molten pool. The temperature gradient $G$ and the solidification velocity $V$ are obtained from a…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
The paper is devoted to the thermodynamics of normal surface electromagnetic fields within a nonuniform dispersive and absorptive system. This system is formed by vacuum and lossy medium separated by a plane interface. As a medium, we used…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
Using a description of the Levin-Wen model excitations in terms of Wilson lines, we compute the degeneracy of the energy levels for any input anyon theory and for any trivalent graph embedded on any (orientable) compact surface. This result…
We review Skilling's nested sampling (NS) algorithm for Bayesian inference and more broadly multi-dimensional integration. After recapitulating the principles of NS, we survey developments in implementing efficient NS algorithms in practice…
Both simple and sophisticated models are frequently used in an attempt to understand how real nuclei breakup when subjected to large excitation energies, a process known as nuclear multifragmentation. Many of these models assume…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
A resistor-network picture of transitions is appropriate for the study of energy absorption by weakly chaotic or weakly interacting driven systems. Such "sparse" systems reach a novel non-equilibrium steady state (NESS) once coupled to a…
We present in this Letter a free-energy approach to the dynamics of a fluid near a nanostructured surface. The model accounts both for the static phase equilibrium in the vicinity of the surface (wetting angles, Cassie-Wenzel transition)…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We present a simple non-equilibrium model of mass condensation with Lennard-Jones interactions between particles and the substrate. We show that when some number of particles is deposited onto the surface and the system is left to…