Related papers: The NaCl(100) Surface: Why Does it Not Melt?
The temperature dependence of the Casimir-Polder interaction addresses fundamental issues for understanding vacuum and thermal fluctuations. It is highly sensitive to surface waves which, in the near field, govern the thermal emission of a…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
A model for gas nanobubbles is proposed in which their remarkable stability is explained as due to the presence of a qualitatively different form of water covering the nanobubble surface layer which leads to a reduction of the diffusion…
Most studies on melting under confinement focus only on the solid and liquid melt phases. Despite of its ubiquity, contributions from the capillary interface (liquid / vapor interface) are often neglected. In this study the melting behavior…
NaAlSi and NaAlGe are isostructural and isoelectronic semimetals with topological nodal lines close to the Fermi level. Despite having virtually identical electronic structures, NaAlSi exhibits superconductivity below Tc = 6.8 K, whereas…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…
Noncontact Atomic Force Microscopy and synchrotron x-ray scattering measurements on dotriacontane (n-C32H66 or C32) films adsorbed on SiO2-coated Si(100) wafers reveal a narrow temperature range near the bulk C32 melting point Tb in which a…
Si(100) surfaces were prepared by wet-chemical etching followed by 0.3-1.5keV Ar ion sputtering, either at elevated or room temperature. After a brief anneal under ultrahigh vacuum conditions, the resulting surfaces were examined by…
The results of computer simulation of the dynamics of fullerene C_20 at different temperatures are presented. It is shown that, although it is metastable, this isomer is very stable with respect to the transition to a lower energy…
We report Monte Carlo simulations of the melting of a single-polymer crystallite. We find that, unlike most atomic and molecular crystals, such crystallites can be heated appreciably above their melting temperature before they transform to…
NaCl solvation turns the fS portion molecules into the hydrating supersolid phase by ionic polarization and leaves the rest fO portion ordinary. Polarization shortens and stiffens the HO bond and does the O:H nonbond contrastingly in the…
Antirelaxation surface coatings allow long spin relaxation times in alkali-metal cells without buffer gas, enabling faster diffusion of the alkali atoms throughout the cell and giving larger signals due to narrower optical linewidths.…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…
Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry and materials science. Progress has been hampered by the lack of a…
The melting curve of Ni up to 100 GPa has been calculated using first principles methods based on density functional theory (DFT). We used two complementary approaches: i) coexistence simulations with a reference system and then free energy…
Thermo-osmosis refers to fluid migration due to temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for several environmental and energy applications,…
Semiconductor nanocrystals, quantum dots, are known to exhibit the quantum-confined Stark effect which reveals itself in the shift of their photoluminescence spectra in response to external electric field. It was, therefore, proposed to use…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Using first-principles calculations, we investigate the melting temperatures $T_{\rm m}$ and formation free energy of carbon compounds with sodalite structures, $X$C$ _6$, $X$C$ _{10}$, and $X$C$ _{12}$, where $X$ is F, Na, Cl, and so on.…
In this contribution we study wetting and nucleation of vapor bubbles on nanodecorated surfaces via free energy molecular dynamics simulations. The results shed light on the stability of superhydrophobicity in submerged surfaces with…