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...

In the present study, the conjugate turbulent free convection with the thermal surface radiation in a rectangular enclosure bounded by walls with different thermophysical characteristics in the presence of a local heater is numerically studied. The effects of surface emissivity and wall materials on the air flow and the heat transfer characteristics are the main focus of the present investigati...

It has been revealed that the surface stress effect plays an important role in the mechanical behavior ofstructures (such as bending, buckling and vibration) when their dimensions are on the order ofnanometer. In addition, recent advances in nanotechnology have proposed several applications fornanoscale shells in different fields. Hence, in the present article, within the framework of surfaceel...

The free energy of a (1×1)-surface, with no relaxation and no adsorption, is calculated using a bond-breaking mode in which the potential energy of the crystal is treated as the sum of the energy of the bonds connecting pair-wise atoms. Based on a purely geometrical model, the number of broken bonds or dangling bonds per atom is calculated on the surface of the crystal when an atomically flat p...

Surface free energy is a criterion usually employed to identify the stability of a solid surface. Nanoparticles of face-centered cubic (fcc) noble metals are usually enclosed by the lowerenergy surfaces such as {111} and {100}, because these surfaces are believed to have the lowest energy, typically following g{111}<g{100}<g{110}. This criterion is proposed based on the assumption that the surf...

let h be a finite dimensional complex hilbert space, b(h)+ be the set of all positive semi-definite operators on h and phi is a (not necessarily linear) unital map of b(h) + preserving the entropy-gibbs transformation. then there exists either a unitary or an anti-unitary operator u on h such that phi(a) = uau* for any b(h) +. thermodynamics, a branch of physics that is concerned with the study...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

Cell-free systems can effectively eliminate the inter-cell interference by enabling multiple base stations (BSs) to cooperatively serve users without cell boundaries at expense of high costs hardware and power sources due large-scale deployment BSs. To tackle this issue, low-cost reconfigurable intelligent surface (RIS) as a promising technique improve energy efficiency cell-free systems. In ar...