Related papers: Numerical calculation of the combinatorial entropy…
We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to…
The combinatorial basis of entropy by Boltzmann can be written $H= {N}^{-1} \ln \mathbb{W}$, where $H$ is the dimensionless entropy of a system, per unit entity, $N$ is the number of entities and $\mathbb{W}$ is the number of ways in which…
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
Residual entropy of ice systems has long been a significant and intriguing issue in condensed matter physics and statistical mechanics. The exact solutions for the residual entropy of realistic three-dimensional ice systems remain unknown.…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We test the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. As a simple example we study Met-enkephalin. The lowest-energy conformation obtained agrees with that determined by…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
To make clear several issues relating with the thermodynamics of computations, we perform a simulation of a binary device using a Langevin equation. Based on our numerical results, we consider how to estimate thermodynamic entropy of…
A new mathematical model for non-equilibrium evaporation/condensation including boiling effect is proposed. A simplified differential-algebraic system of equations is obtained. A code to solve numerically this differential-algebraic system…
Five different methods which can be used to analytically calculate entropies that are nonconcave as functions of the energy in the thermodynamic limit are discussed and compared. The five methods are based on the following ideas and…
In this paper we investigate a quantity called conditional entropy of ordinal patterns, akin to the permutation entropy. The conditional entropy of ordinal patterns describes the average diversity of the ordinal patterns succeeding a given…
The entropy of a thermally isolated system should not decrease after a quench or external driving. For a classical system following Hamiltonian dynamics, we show how this statement emerges for a large system in the sense that the extensive…
We give an effective method to compute the entropy for polynomials orthogonal on a segment of the real axis that uses as input data only the coefficients of the recurrence relation satisfied by these polynomials. This algorithm is based on…
Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability.…
In this paper we investigate a quantity called conditional entropy of ordinal patterns, akin to the permutation entropy. The conditional entropy of ordinal patterns describes the average diversity of the ordinal patterns succeeding a given…
We present an alternative derivation of the pair correlation function for simple classical fluids by using a variational approach. That approach involves the conditional probability p(3,..., N /1, 2) of an undefined system of N particles…
We calculate the configurational entropy of colloidal particles in a confined geometry interacting as hard disks using Monte Carlo integration method. In particular, we consider systems with three kinds of boundary conditions: hard,…
In this paper we present numerical methods - finite differences and finite elements - for solution of partial differential equation of fractional order in time for one-dimensional space. This equation describes anomalous diffusion which is…
We present a semiclassical trace formula for the canonical partition function of arbitrary one-dimensional systems. The approximation is obtained via the stationary exponent method applied to the phase-space integration of the density…