An Application of the Linear Isotherm Regularity (LIR)

Abstract

The linear isotherm regularity (LIR) for dense fluids is used to derive another regularity which is the isotherm [(partial differentialE/partial differentialv)T/rhoRT]v2 as a linear function of rho2, where E is the molar internal energy, (partial differentialE/partial differentialv)T is the internal pressure, and rho is the molar density (inverse of the molar volume v). The analytical expressions for the parameters of the latter regularity are obtained in terms of LIR parameters and reported for argon.

Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

“…The accuracy of this approach has already been confirmed in previous works. [46][47][48] The spin-unrestricted SCF iterations lead to orbitals of spin-restricted type, that is, no spin polarization was found, and all structures discussed in this work are found to be diamagnetic with a closed-shell singlet as lowest energy spin state. Various isomers of neutral Au 4 , Au 32 , and Au 4 @Au 32 NPs were optimized with following frequency calculations to confirm the nature of the obtained stationary points (Supporting Information Table S4 and S5), and we discussed the obtained most stable structures in this work.…”