Related papers: Computing Gibbs free energy differences by interfa…
In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which…
Boundary conditions for the solid-liquid interface of the solidifying pure melt have been derived. In the derivation the model of Gibbs interface is used. The boundary conditions include both the state quantities of bulk phases are taken at…
We calculate the Casimir-Lifshitz pressure in a system consisting of two different 1D dielectric lamellar gratings having two different temperatures and immersed in an environment having a third temperature. The calculation of the pressure…
The dynamics of an interface between the normal and superconducting phases under nonstationary external conditions is studied within the framework of the time-dependent Ginzburg-Landau equations of superconductivity, modified to include…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
We use computer simulations to investigate the stability of a two-component polymer brush de-mixing on a curved template into phases of different morphological properties. It has been previously shown via molecular dynamics simulations that…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
Temperature dependence of the electron spin $g$ factors in bulk CdTe and InP are calculated and compared with experiment. It is assumed that the only modification of the band structure related to temperature is a dilatation change in the…
We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind…
We calculate the critical temperature and free energy of the gluon plasma using the dilaton potential arXiv:0911.0627[hep-ph] in the gravity theory of AdS/QCD. The finite temperature observables are calculated in two ways: first, from the…
The application of the Young-Laplace equation to a solid-liquid interface is considered. Computer simulations show that the pressure inside a solid cluster of hard spheres is smaller than the external pressure of the liquid (both for small…
With an auxiliary weak external magnetic field, we reexamine the fundamental thermodynamic function, Gibbs free energy F(T, h), to study the phase transitions in the classical spin lattice models. A cross derivative, i.e. the second-order…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
We analyze the magnetic dipole contribution to atom-surface dispersion forces. Unlike its electrical counterpart, it involves small transition frequencies that are comparable to thermal energy scales. A significant temperature dependence is…
We analyze two representative systems containing a three-phase-contact line: a liquid lens at a fluid--fluid interface and a liquid drop in contact with a gas phase residing on a solid substrate. We discuss to which extent the decomposition…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
Any description of gluons requires a well-defined gauge. This is complicated non-perturbatively by Gribov copies. A possible method-independent gauge definition to resolve this problem is presented and afterwards used to study the…