Related papers: Numerical calculation of the combinatorial entropy…
We introduce two simple models with nearest neighbor interactions on 3D hexagonal lattices. Each model allows one to calculate the residual entropy of ice I (ordinary ice) by means of multicanonical simulations. This gives the correction to…
The configurational entropy of ice is calculated by thermodynamic integration from high to low temperatures. We use Monte Carlo simulations with a simple energy model which reproduces the Bernal-Fowler ice rules. This procedure is found to…
The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…
We estimated the residual entropy of ice Ih by the recently developed simulation protocol, namely, the combination of Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method. We employed a model with the nearest…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
Characterizing the entropy of a system is a crucial, and often computationally costly, step in understanding its thermodynamics. It plays a key role in the study of phase transitions, pattern formation, protein folding and more. Current…
The problems of conditional entropy's definition and the formula to compute conditional entropy are analyzed from various perspectives, and the corrected computing formula is presented. Examples are given to prove the conclusion that…
Stable numerical simulations for a hyperbolic system of conservation laws of relaxation type but not in divergence form are obtained by incorporating the physical entropy into the simulations. The entropy balance is utilized as an…
We present a recursive procedure to calculate the parameters of the recently introduced multicanonical ensemble and explore the approach for spin glasses. Temperature dependence of the energy, the entropy and other physical quantities are…
We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact…
Firstly, we calculate quantitatively decrease of entropy by the known formulas in the ordering phenomena and nucleation of thermodynamics of microstructure. They show again that a necessary condition of decrease of entropy in isolated…
Polydisperse systems are commonly encountered when dealing with soft matter in general or any non simple fluid. Yet their treatment within the framework of statistical thermodynamics is a delicate task as the latter has been essentially…
Comparison-based algorithms are algorithms for which the execution of each operation is solely based on the outcome of a series of comparisons between elements. Comparison-based computations can be naturally represented via the following…
We propose a method for computing the Kolmogorov-Sinai (KS) entropy of chaotic systems. In this method, the KS entropy is expressed as a statistical average over the canonical ensemble for a Hamiltonian with many ground states. This…
From thermodynamic origins, the concept of entropy has expanded to a range of statistical measures of uncertainty, which may still be thermodynamically significant. However, laboratory measurements of entropy continue to rely on direct…
Several approximations are made to study the microcanonical formalism that are valid in the thermodynamics limit. Usually it is assumed that: 1)Stirling approximation can be used to evaluate the number of microstates; 2) the surface entropy…
The entropy is a measure of uncertainty that plays a central role in information theory. When the distribution of the data is unknown, an estimate of the entropy needs be obtained from the data sample itself. We propose a semi-parametric…
In this paper we prove estimates on the behaviour of the Kolmogorov-Sinai entropy relative to a partition for randomly perturbed dynamical systems. Our estimates use the entropy for the unperturbed system and are obtained using the notion…
The paper analyzes the entropy of a system composed by non-interacting and indistinguishable particles whose quantum state numbers are modelled as independent and identically distributed classical random variables. The crucial observation…
Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual…