Related papers: Surface Phase Diagrams from Nested Sampling
We present the first application of a Nested Sampling algorithm to explore the high-dimensional phase space of particle collision events. We describe the adaptation of the algorithm, designed to perform Bayesian inference computations, to…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
We reexamine the recent instanton motivated studies of Alford, Rajagopal and Wilczek, and Berges and Rajagopal in the framework of the standard SU(2) Nambu-Jona-Lasinio model. The chiral phase diagram is calculated in the…
Sampling the free energy surface, namely, the distribution of collective variables (CVs), is a crucial problem in statistical physics, as it underpins a better understanding of chemical reactions and conformational transitions. Traditional…
A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…
We propose a new formulation of the statistical multifragmentation model based on the analysis of the virial expansion for a system of the nuclear fragments of all sizes. The developed model not only enables us to account for short-range…
Potential energy surfaces and fission barriers of superheavy nuclei are analyzed in the macroscopic-microscopic model. The Lublin-Strasbourg Drop (LSD) is used to obtain the macroscopic part of the energy, whereas the shell and pairing…
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
A thermodynamic model for a mixture of alkanethiol-coated nanoparticles (NPs) and low molecular weight (non-polymeric) solvent is developed, and calculations of liquid-liquid phase equilibrium for different values of NP core radius,…
The thermal evolution of the energies and free energies of a set of spherical and near-spherical nuclei spanning the whole periodic table are calculated in the subtracted finite-temperature Thomas- Fermi framework with the zero-range…
Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. Here we develop a workflow…
We present theory and simulations which allow us to quantitatively calculate the amount of surface adsorption excess of charged nanoparticles onto a charged surface. The theory is very accurate for weakly charged nanoparticles and can be…
A novel approach for deriving the equation of state for a 2D lattice gas is proposed, based on arguments similar to those used in the derivation of the Langmuir-Szyszkowski equation of state for localized adsorption. The relationship…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…