We analyze the problem of preparing quantum Gibbs states of lattice spin Hamiltonians with local and commuting terms on a quantum computer and in nature. Our central result is an equivalence between the behavior of correlations in the Gibbs state and the mixing time of the semigroup which drives the system to thermal equilibrium (the Gibbs sampler). We introduce a framework for analyzing the co...

The Gibbs free energy of solvation and dissociation of hydrogen chloride in water is calculated through a combined molecular simulation/quantum chemical approach at four temperatures between T = 300 and 450 K. The Gibbs free energy is first decomposed into the sum of two components: the Gibbs free energy of transfer of molecular HCl from the vapor to the aqueous liquid phase and the standard-st...

The Kelvin equation, the Gibbs equation and the Gibbs-Thomson equation are compared. It is shown that the Kelvin equation (on equilibrium vapor pressure above nano-droplets) can be derived if the inner pressure due to the curvature (from the Laplace equation) is substituted incorrectly into the external pressure term of the Gibbs equation. Thus, the Kelvin equation is excluded in its present fo...

We present a novel approach to establishing the variational principle for Gibbs and generalized (weak and almost) Gibbs states. Limitations of a thermodynamic formalism for generalized Gibbs states will be discussed. A new class of intuitively Gibbs measures is introduced, and a typical example is studied. Finally, we present a new example of a non-Gibbsian measure arising from an industrial ap...

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational vibrational entropy. formation enthalpy different configurations at temperatures was accurately by means cluster expansions that were fitted calculations. entropic contribution each configuration determined bond length vs. stiffness relationships for ty...

This study was carried out in the Ravar plain, a typical arid zone in southeastern Iran, with the objectives of evaluating hydrochemical quality of the groundwater resources and identifying the processes that modify the groundwater composition. Groundwater samples were collected from representative wells spread over the study area. Major cations and anions along with physico-chemical parameters...

The increasing population, erratic distribution of rainfall, and their rising demand for water in domestic irrigation are fulfilled by groundwater resources. Due to overexploitation, there is the deterioration quality, hence evaluate a study was undertaken understand suitability drinking as well purposes. For this study, five villages, namely Kumulur, Tachankurunchi, Pudurutamanur, Pandaravadai...

The exploitation of groundwater in arid and semi-arid areas, especially basins where is intensively exploited, likely to have adverse effects on the originally fragile ecological environment, which also greatly alter hydrogeochemical evolution process. Over-abstraction Haolebaoji watershed Ordos Basin located regions has led a series changes system, attracted considerable attention from environ...

Abstract Groundwater is a vital natural resource in the Kathua region of Union Territory Jammu and Kashmir, Northern India, where it used for domestic, irrigation, industrial purposes. The main purpose this study was to assess hydrochemistry groundwater determine its suitability drinking, uses region. In study, 75 samples were collected analyzed physicochemical parameters such as electrical con...