Related papers: Entropy approximations for simple fluids
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
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…
We explore the use of the method of Maximum Entropy (ME) as a technique to generate approximations. In a first use of the ME method the "exact" canonical probability distribution of a fluid is approximated by that of a fluid of hard…
A mathematical procedure is suggested to obtain deformed entropy formulas of type K(S_K) = sum_i P_i K(-ln P_i), by requiring zero mutual K(S_K)-information between a finite subsystem and a finite reservoir. The use of this method is first…
We develop the method of Maximum Entropy (ME) as a technique to generate approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
Framing the glass formation within standard statistical mechanics is an outstanding problem of condensed matter theory. To provide new insight, we investigate the structural properties of the Lennard-Jones fluid in the very-low temperature…
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…
A quantitative relationship between the diffusion coefficient $D$ of a tagged particle in a liquid and the entropy $S$ of that liquid has long been sought, as it would allow entropy to be inferred directly from diffusion measurements and…
We prove a proposition that the entropy of the system composed of finite $N$ molecules of ideal gas is the $q$-entropy or Havrda-Charv\'at-Tsallis entropy, which is also known as Tsallis entropy, with the entropic index…
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 calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
We consider a generic system composed of a fixed number of particles distributed over a finite number of energy levels. We make only general assumptions about system's properties and the entropy. System's constraints other than fixed number…
We use the replica method to study the ideal glass transition of a liquid of identical Hard Spheres. We obtain estimates of the configurational entropy in the liquid phase, of the Kauzmann packing fraction, in the range 0.58--0.62, and of…
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body…
We employ classical thermodynamics to gain information about absolute entropy, without recourse to statistical methods, quantum mechanics or the Third Law of thermodynamics. The Gibbs-Duhem equation yields various simple methods to…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
This study proposes a novel spatial discretization procedure for the compressible Euler equations that guarantees entropy conservation at a discrete level for thermally perfect gases. The procedure is based on a locally conservative…