The phase equilibrium modeling for multi-component systems is essential in process systems engineering. In particular, phase stability analysis, Gibbs free energy minimization and estimation of parameters in thermodynamic models are challenging global optimization problems involved in phase equilibrium calculations and modeling for both reactive and non-reactive systems. To date, many significa...

Fructose and deoxyribose (24 and 19 atoms, respectively) are too large for determining accurate equilibrium structures, either by high-level ab initio methods or by experiments alone. We show in this work that the semiexperimental (SE) mixed estimation (ME) method offers a valuable alternative for equilibrium structure determinations in moderate-sized molecules such as these monosaccharides or ...

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, H−C ≡ C−C ≡ C−H. The calculations were performed employing Dunning’s hierarchy of correlation-consistent basis sets cc-pVXZ, ccpCVXZ, and cc-pwCVXZ, as well as the ANO2 basis set of Almlöf and Taylor. An empirica...

Particle orbits and the Rosenbluth-Hinton residual zonal flow are evaluated for the case of a strong equilibrium radial electric field ( ) / r E d d φ ψ ψ = − ∇ as observed in a tokamak pedestal. The ordering used is p i ~ / r E B v c where p B is the poloidal field and i v is the ion thermal speed. The earlier calculations of Kagan and Catto for this regime [Kagan G and Catto P J 2009 Phys. Pl...

Generalized formulae for the strain energy of hexagonal thin films on both hexagonal and rhombohedral substrates have been developed. These formulae require knowledge of the elastic stiffness coefficients and the lattice parameters of the film and only the lattice parameters of the substrate. Example calculations of the strain energy present in the strained film-substrate material combinations ...

Context. We report the first discovery of argon in hot evolved stars and white dwarfs. We have identified the Ar  1063.55 Å line in some of the hottest known (Teff = 95 000−110 000 K) central stars of planetary nebulae and (pre-) white dwarfs of various spectral type. Aims. We determine the argon abundance and compare it to theoretical predictions from stellar evolution theory as well as fro...

Second price allpay auctions (wars of attritions) have an evolutionarily stable equilibrium in pure strategies if valuations are private information. I show that for any level of uncertainty there exists a pure deviation strategy close to the equilibrium strategy such that for some valuations the equilibrium strategy has a selective disadvantage against the deviation if the population mainly pl...

This study aims to describe the learning outcomes of students on materials chemical calculations using guided inquiry-based modules. The for include equilibrium, salt hydrolysis, and buffer solutions. type this research is literature with a semi-systematic approach. data source in form secondary from reputable non-reputable scientific journals. were collected documentation method analysed conte...

I have carried out numerical first principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L12 Al3Li, and an ordered FCC Al7Li supercell. The calculations were performed using the full potential linear augmented plane wave method (LAPW) to calculate the total energy as a function...