Related papers: Residual Entropy of Ordinary Ice from Multicanonic…
Using a one-parameter case as an example, we demonstrate that multicanonical simulations allow for accurate estimates of the residual combinatorial entropy of partially ordered ice. For the considered case corrections to an (approximate)…
In 1935, Pauling proposed an estimate for the number of Eulerian orientations of a graph in the context of the theoretical behaviour of water ice. The logarithm of the number of Eulerian orientations, normalised by the number of vertices,…
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…
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.…
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 ice-type model proposed by Linus Pauling to explain its entropy at low temperatures is here approached in a didactic way. We first present a theoretically estimated low-temperature entropy and compare it with numerical results. Then, we…
We study the residual entropy of a two-dimensional Ising model with crossing and four-spin interactions, both for the case that in zero magnetic field and that in an imaginary magnetic field i({\pi}/2)kT. The spin configurations of this…
As first shown by H. S. Green in 1952, the entropy of a classical fluid of identical particles can be written as a sum of many-particle contributions, each of them being a distinctive functional of all spatial distribution functions up to a…
We study corrections to single tetrahedron based approximations for the entropy, specific heat and uniform susceptibility of the pyrochlore lattice Ising antiferromagnet, by a Numerical Linked Cluster (NLC) expansion. In a tetrahedron based…
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…
A toy model of particles packings is presented, which consists in arranging hexagons on a triangular lattice according to local stability rules. The number of stable packings is analytically computed and found to grow exponentially with the…
The residual entropy of spin ice and other frustrated magnets is a property of considerable interest, yet the usual way of determining it, by integrating the heat capacity, is generally ambiguous. Here we note that a straightforward…
In 1935, Pauling estimated the residual entropy of water ice with remarkable accuracy by considering the degeneracy of the ice rule {\it solely at the vertex level}. Indeed, his estimate works well for both the three-dimensional pyrochlore…
The main idea of the interstitial-ice model is that liquid water consists of an intact hexagonal lattice with both vacant lattice positions and interstitial water molecules. Narten, Danford and Levy derived the model parameters from the…
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…
Residual entropy, which reflects the degrees of freedom in a system at absolute zero temperature, is crucial for understanding quantum and classical ground states. Despite its key role in explaining low-temperature phenomena and ground…
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…
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…
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…
We introduce a simple improvement on the method to calculate equilibrium entropy differences between classical energy levels proposed by Davis (S. Davis, Phys. Rev. E, 050101, 2011). We demonstrate that the modification is superior to the…