The objective of this paper is to perform, by means of Γ -convergence and two-scale convergence, a rigorous derivation of the homogenized GIBBS-LANDAU free energy functional associated to a composite periodic ferromagneticmaterial, i.e. a ferromagneticmaterial in which the heterogeneities are periodically distributed inside the media. We thus describe the Γ -limit of the GIBBS-LANDAU free energ...

Consider an equilibrium reaction aA+ bB ⇀↽ cC+ dD We do not specify any phases, as we will treat the reaction generally using activities. An equilibrium reaction is one that can proceed in both directions, as indicated by the ⇀↽ symbol replacing the usual −→ in the chemical equation. Recall that the molar free energy ∆Ḡj for compound j in the reaction in terms of its activity aj as ∆Ḡ = ∆Ḡ◦ +RT...

Thermodynamics is an important driving factor for chemical processes and for life. Earlier work has shown that each cancer has its own molecular signaling network that supports its life cycle and that different cancers have different thermodynamic entropies characterizing their signaling networks. The respective thermodynamic entropies correlate with 5-year survival for each cancer. We now show...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

Emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (PARS), a major class of persistent organicpollutants. For this purpose the present study reports an investigation of the electronic structure of Pyrene byuse of different chemical models We also made a comparison between different chemica...

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...