Thermochemistry of azide salts and the azide ion using direct minimisation equations to obtain the lattice energy of the univalent azide salts

The opportunity to test a new equation for the computation of the lattice energy and at the same time examine a disparity in the literature data for the enthalpy of formation of the azide ion, $\text{ΔH}{}^{\mathrm{\theta }}{}_{\mathrm{?}}\text{(}\text{N}{}_3{}^{\mathrm{?}}\text{) (}\text{g}\text{)}$ was the motivation for this study. The results confirm our earlier calculation and show the new equation to be reliable. Thermodynamic data produced in the study take values: $\text{ΔH}{}^{\mathrm{\theta }}{}_{\mathrm{?}}\text{(}\text{N}{}_3{}^{\mathrm{?}}\text{)(}\text{g}\text{) = 144}\text{kJ mor}{}^{\mathrm{?1}}$ΔH^θ_hyd(N₃^?) = ?315 KJ mol^?1 or ΔH^θ_hyd(N₃^?) = ?295 KJ mol^?1U_POT(NaN₃) = 732 kJ mol^?1U_POT(KN₃) = 659 kJ mol^?1U_POT(RbN₃) = 637 kJ mol^?1U_POT(CsN₃) = 612 kJ mol^?1U_POT(TIN₃) = 689 kJ mol^?1. The lattice energies of azides whose enthalpies of formation are documented have been calculated as well as the enthalpy of formation of the azide radical.     

Evaluation of tidal residual currents in a wide estuary,using a finite element method

From the linearized, time-independent, constant depth, shallow water tidal equations in an f-plane for a two-layer estuary, two independent modal Helmholtz equations are derived. These modal equations are solved using a fifth-degree finite element technique. The first and second space derivatives of the complex modal tidal elevations, and thus the modal currents and their first derivatives, are evaluated directly from the solution at each node of the finite element mesh. The Stokes drift, which is the major part of the residual tidal flow, is evaluated from these nodal values of the currents and their derivatives. Good agreement is obtained with the exact analytical solution for a wedge-shaped estuary with a wedge angle of π/3, using a mesh of 64 equilateral triangles with sides approximately 1/10 of the wavelength 2πC₂/σ of a Kelvin wave solution for the short-wavelength mode.     

Theory of C2Hx species on Pt{110}(1x2): structure, stability, and thermal chemistry

The adsorption of C2Hx (x=0-5) hydrocarbon fragments on Pt{110}(1x2) has been investigated using calculations based on density functional theory. For all the species, the most stable adsorption site identified completes the tetravalency of each carbon atom and involves the maximum possible number of Pt atoms subject to that constraint. The most stable adsorption sites for C2Hx fragments of stoichiometry x=2-5 involve ridge atoms, while trough sites stabilize C2H and C2 species. The relative stability of the fragments involved is compared via a free energy picture.