Related papers: Information entropy of liquid metals
The use of coarse graining to connect physical and information theoretic entropies has recently been given a precise formulation in terms of ``observational entropy'', describing entropy for observers with respect to a measurement. Here we…
Focused electron beam induced deposition of pure materials from aqueous solutions has been of interest in recent years. However, controlling the liquid film in partial vacuum is challenging. Here we modify the substrate to increase control…
In a recent Letter [1] a framework for estimating entropy was introduced and applied to one-dimensional and two-dimensional systems. In this Comment we show that the method is not well suited for estimating entropy in bidimensional systems…
The laws of thermodynamics, despite their wide range of applicability, are known to break down when systems are correlated with their environments. Here, we generalize thermodynamics to physical scenarios which allow presence of…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We introduce an axiomatic approach to entropies and relative entropies that relies only on minimal information-theoretic axioms, namely monotonicity under mixing and data-processing as well as additivity for product distributions. We find…
The equilibria formed by the self-gravitating, collisionless collapse of simple initial conditions have been investigated for decades. We present the results of our attempts to describe the equilibria formed in $N$-body simulations using…
We present a modified simulated annealing method with a dynamical choice of the cooling temperature. The latter is determined via a closed-loop control and is proven to yield exponential decay of the entropy of the particle system. The…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning…
Finding interdependency relations between (possibly multivariate) time series provides valuable knowledge about the processes that generate the signals. Information theory sets a natural framework for non-parametric measures of several…
Mutual information and information entropies in momentum space are proposed as measures of the non-local aspects of information. Singlet and triplet state members of the helium isoelectronic series are employed to examine Coulomb and Fermi…
Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…
In this study, we present a reformulation of classical equilibrium thermodynamics by replacing the obscure and ambiguous concept of entropy with the clear and intuitive concept of information stored in a thermodynamic system. Specifically,…
It has been known for some time that the entropy of hot QCD is well reproduced by weak coupling techniques. These do not identify with perturbation theory, known to have poor convergence properties, but involve resumming the physics of hard…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
As no heat effect and mechanical work are observed, we have a simple experimental resolution of the Gibbs paradox: both the thermodynamic entropy of mixing and the Gibbs free energy change are zero during the formation of any ideal…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
Heisenberg's uncertainty principle has recently led to general measurement uncertainty relations for quantum systems: incompatible observables can be measured jointly or in sequence only with some unavoidable approximation, which can be…
A thermodynamic measure of the fragility of liquids has recently (Ito et al ref.1) been defined in terms of the temperature dependence of the excess entropy of liquid over crystal, scaled by the excess entropy at the glass transition…