Related papers: A numerical method for determining the interface f…
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111)…
Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called surface tension. The content of the paper is 1) the definition…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We propose a new algorithm of the finite lattice method to generate the high-temperature series for the Ising model in three dimensions. It enables us to extend the series for the free energy of the simple cubic lattice from the previous…
The mechanical problem discussed in this paper focuses on the stress state estimation in a composite laminate in the vicinity of a free edge or microcracks. To calculate these stresses, we use two models called Multiparticle Models of…
We implement the Wang-Landau algorithm to sample with equal probabilities the static configurations of a model granular system. The "non-interacting rigid arch model" used is based on the description of static configurations by means of…
We consider two disordered lattice models on the square lattice: on the medial lattice the random field Ising model at T=0 and on the direct lattice the random bond Potts model in the large-q limit at its transition point. The interface…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several field of theoretical and…
We present exact calculations of the Potts model partition function $Z(G,q,v)$ for arbitrary $q$ and temperature-like variable $v$ on $n$-vertex square-lattice strip graphs $G$ for a variety of transverse widths $L_t$ and for arbitrarily…
We compute properties of the interface of the 3-dimensional Ising model for a wide range of temperatures, covering the whole region from the low temperature domain through the roughening transition to the bulk critical point. The interface…
In this paper we study multi-matrix models whose potentials are perturbations of the quadratic potential associated with independent GUE random matrices. More precisely, we compute the free energy and the expectation of the trace of…
Although neural networks can solve very complex machine-learning problems, the theoretical reason for their generalizability is still not fully understood. Here we use Wang-Landau Mote Carlo algorithm to calculate the entropy (logarithm of…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Building on nonintrinsic Landau theory, we introduce continuum free-energy computing as a new computing paradigm in which problem instances are encoded in programmable free-energy functionals and solved by intrinsic relaxational dynamics.…
The free energy and the specific heat of the two-dimensional Gaussian random bond Ising model on a square lattice are found with high accuracy using graph expansion method. At low temperatures the specific heat reveals a zero-temperature…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
In this paper, we propose a gauge-invariant way to define and calculate the effective mass for quasiparticles in systems with gauge interactions, and apply it to a model closely related to the half-filled Landau level problem. Our model is…
The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an…
The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While…