The Gibbs free energy of the compound formation from a phase diagram based on Python Materials Genomic (Pymatgen) and Application Programming Interface (API) Key had been determined. compounds shown were stable synthesized combination Li-P Li-Fe-O atoms. This stability was indicated by value obtained each atomic combination. created integration between database Project via an API using Pymatgen...

Abstract Many experiments show that strong excitations of correlated quantum materials can cause non-thermal phases without equilibrium analogues. Understanding the origin and properties these nonequilibrium states has been challenging due to limitations theoretical methods for strongly systems. In this work, we introduce a generalized Gibbs ensemble description enables systematic analysis long...

We consider the soft-core Widom-Rowlinson model for particles with spins and holes, on a Cayley tree of order $d$ (which has $d + 1$ nearest neighbours), depending repulsion strength $\beta$ between different signs an activity parameter $\lambda$ particles. analyse Gibbsian properties time-evolved intermediate Gibbs measure static model, under spin-flip time evolution, in regime large $\beta$. ...

Tetrazine (Tz) is an emerging bioorthogonal ligand that expected to have applications (e.g., bioimaging) in chemistry and chemical biology. In this review, we highlight the interactions of reduced tetrazine (rTz) derivatives insoluble aqueous media with biological membrane constituents or their related lipids, such as dipalmitoyl-phosphatidylcholine, dipalmitoyl-phosphatidylethanolamine, dipalm...

The Gibbs sampler is one of the most popular algorithms for inference in statistical models. In this paper, we introduce a herding variant of this algorithm, called herded Gibbs, that is entirely deterministic. We prove that herded Gibbs has an O(1/T ) convergence rate for models with independent variables and for fully connected probabilistic graphical models. Herded Gibbs is shown to outperfo...

The Gibbs ensemble Monte Carlo simulation is used to investigate the vapor–liquid phase behavior of a binary Lennard–Jonesmixture confined in a slit-like pore at reduced temperature T* = 1.0. Our simulation program is tested by comparing the simulated phase diagram with the previous simulation results from various methods. Then phase diagrams of a binary asymmetric Lennard–Jones mixture confine...

The global phase diagram ~i.e., vapor–liquid and fluid–solid equilibrium! of two-center Lennard-Jones ~2CLJ! model molecules of bond length L5s has been determined by computer simulation. The vapor–liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. In the case of the solid phase, two clo...

The present work analyzes the foundations of Gibbs’ thermodynamic equilibrium theory, with the general aim of understanding how the Second Law—as formulated by Clausius in 1865—has been embodied into Gibbs’ formal system and extended to processes involving chemical reactions. We show that Gibbs’ principle of maximal entropy (and minimal energy) is the implicit expression of Clausius’ Second Law...

In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to determine the melting curve of these ices. In addition, molecular dynamics simulations were performed at high temperatures (440 K) observing the spontaneous fre...

gibbs and martin build on durkheim’s view that the degree of social integration is inversely related to the rate of suicide. according to gibbs and martin, which is expressed in terms of five axioms, the rate of suicide is a function of the degree of status integration in a society. this theory has been extensively subjected to experimental studies, which have supported its axioms. most of thes...