A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 −C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extrac...

The Strong Stackelberg Equilibrium (SSE) has drawn extensive attention recently in several security domains. However, the SSE concept neglects the advantage of defender’s strategic revelation of her private information, and overestimates the observation ability of the adversaries. In this paper, we overcome these restrictions and analyze the tradeoff between strategic secrecy and commitment in ...

In recent years, perovskite solar cells have been considerably developed, however the lead in the absorber MAPbI3 is a potential threat to the environment. To explore potential alternatives, the structural and electronic properties of MAGeX3 (X = Cl, Br, I) were investigated using different density functional theory methods, including GGA-PBE, PBE-SOC, HSE06 and HSE-SOC. The results implied tha...

Manufacturing processes in which the desired product takes the form of individual particles are ubiquitous in the chemical, pharmaceutical and agricultural industries. Particulate processes often are modeled using a form of the population balance equation (PBE) which describes the evolution of the particle distribution. In many applications, control of the particle distribution is necessary to ...

The present paper explores the affordances of place-based education (PBE) to enhance goals sustainability (SE). UNESCO, leading international body responsible for advancing SE, assigns a central role three dimensions cognitive, socio-emotional and behavioural learning as means seventeen Sustainable Development Goals. Thus far, little research attention has been given examining pedagogical appro...

Effects of antioxidants butylated hydroxytoluene (BHT, 0.02%), carnosine (1%), and plant extracts rosemary (RE, 1%), pine bark (PBE, 1%) pomegranate (PGE, were investigated on total plate counts, pH, color, lipid oxidation (LPO) in chicken breast meat patties packed modified atmosphere treated with dielectric-barrier-discharge (DBD) cold plasma (CP). The effect mesophilic inactivation (> 50% re...

In this paper, we present numerical techniques for one-way coupling of CFD and Population Balance Equations (PBE) based on the incompressible flow solver FeatFlow which is extended with Chien’s Low-Reynolds number k − ε turbulence model, and breakage and coalescence closures. The presented implementation ensures strictly conservative treatment of sink and source terms which is enforced even for...

The electrostatic interaction among molecules solvated in ionic solution is governed by the Poisson-Boltzmann equation (PBE). Here the hypersingular integral technique is used in a boundary element method (BEM) for the three-dimensional (3D) linear PBE to calculate the Maxwell stress tensor on the solvated molecular surface, and then the PB forces and torques can be obtained from the stress ten...

We study a model of decentralised bilateral interactions in a small market where one of the sellers has private information about her value. There are two identical buyers and another seller, apart from the informed one, whose valuation is commonly known to be in between the two possible valuations of the informed seller. This represents an attempt to model alternatives to current partners on b...

The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional perform...