Related papers: Superheating and solid-liquid phase coexistence in…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
Surfaces which do not exhibit surface melting below the melting point (nonmelting surfaces) have been recently observed to sustain a very large amount of overheating. We present a theory which identifies a maximum overheating temperature,…
At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of Ag$_x$Pt$_{1-x}$ nanoalloys, we aimed to study the solid-liquid transition of nanoparticles of different sizes and…
A widely accepted phenomenological rule states that solids with free surfaces cannot be overheated. In this work we discuss this statement critically under the light of the statistical thermodynamics of interfacial roughening transitions.…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
In this study, the melting and coalescence of Au nanoparticles were investigated using molecular dynamics simulation. The melting points of nanoparticles were calculated by studying the potential energy and Lindemann indices as a function…
We study heat transfer from a heated nanoparticle into surrounding fluid, using molecular dynamics simulations. We show that the fluid next to the nanoparticle can be heated well above its boiling point without a phase change. Under…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. Unlike in periodic boundary condition, under a general boundary condition the integration volume of low energy phonon for a nano-particle is more…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystalline NaCl(100) should remain stable without any precursor…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
In this contribution, we study situations in which nanoparticles in a fluid are strongly heated, generating high heat fluxes. This situation is relevant to experiments in which a fluid is locally heated using selective absorption of…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
Non-equilibrium phase coexistence is commonly observed in both biological and artificial systems, yet understanding it remains a significant challenge. Unlike equilibrium systems, where free energy provides a unifying framework, the absence…
The monograph summarizes the studies of the temperature limits for the existence of a supercooled liquid phase of the components of nanodisperse structures. Original in situ methods for studying supercooling during crystallization in…