Related papers: A numerical method for determining the interface f…
The computation of interfacial free energies between coexisting phases (e.g.~saturated vapor and liquid) by computer simulation methods is still a challenging problem due to the difficulty of an atomistic identification of an interface, and…
In a recent paper we derived the free energy or partition function of the $N$-state chiral Potts model by using the infinite lattice ``inversion relation'' method, together with a non-obvious extra symmetry. This gave us three recursion…
Evaluation of global thermodynamic properties, such as the entropy or the free energy, of complex systems featuring a high degree of frustration or disorder is often desirable. Nevertheless, they cannot be measured directly in standard…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
The 1/t Wang-Landau algorithm is analyzed from the viewpoint of execution time and accuracy when it is used in computations of the density of states of a two-dimensional Ising model. We find that the simulation results have a systematic…
An extended theoretical study of interface potentials in adsorbed colloid-polymer mixtures is performed. To describe the colloid-polymer mixture near a hard wall, a simple Cahn-Nakanishi-Fisher free-energy functional is used. The bulk phase…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
The ensemble-switch method for computing wall excess free energies of condensed matter is extended to estimate the interface free energies between coexisting phases very accurately. By this method, system geometries with linear dimensions…
Metropolis algorithm has been extensively employed for simulating a canonical ensemble and estimating macroscopic properties of a closed system at any desired temperature. A mechanical property, like energy can be calculated by averaging…
Phase transitions are ubiquitous phenomena, exemplified by the melting of ice and spontaneous magnetization of magnetic material. In general, a phase transition is associated with a symmetry breaking of a system; occurs due to the…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…
We present a method for estimating the density of states of a classical statistical model. The algorithm successfully combines the Wang-Landau flat histogram method with the N-fold way in order to improve efficiency of the original single…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
To investigate order-order interfaces, we perform multimagnetical Monte Carlo simulations of the $2D$ and $3D$ Ising model. Following Binder we extract the interfacial free energy from the infinite volume limit of the magnetic probability…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
Motivated by recent observations of phase-segregated binary Bose-Einstein condensates, we propose a method to calculate the excess energy due to the interface tension of a trapped configuration. By this method one should be able to…
The surface free energies, interfacial tensions and correlation lengths of the Andrews-Baxter-Forrester models in regimes III and IV are calculated with fixed boundary conditions. The interfacial tensions are calculated between arbitrary…
We present exact calculations of the partition function $Z$ of the $q$-state Potts model and its generalization to real $q$, the random cluster model, for arbitrary temperature on $n$-vertex ladder graphs with free, cyclic, and M\"obius…
We employ a procedure that enables us to calculate the excess free energies for a finite Ising cylinder with domain walls analytically. This procedure transparently covers all possible configurations of the domain walls under given boundary…