Study of the thermal diffusion behavior of alkane/benzene mixtures by thermal diffusion forced Rayleigh scattering experiments and lattice model calculations

Article Abstract:

A study of the thermal diffusion of binary mixtures of linear alkanes in benzene using thermal diffusion forced Rayleigh scattering for a series of concentrations and temperatures was carried out and the molecular interactions on thermal diffusion were analyzed using a two-chamber lattice model to n-alkane/benzene mixtures. It was observed that the Soret effect in alkane/benzene mixtures depends on the molecular mass and structure of the alkane and also on the temperature and composition of the mixture.

Observations, Thermal properties, Alkanes, Properties, Rayleigh scattering

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Parameterization of semiempirical models against ab initio crystal data: Evaluation of lattice energies of nitrate salts

Article Abstract:

A study focuses on the Coulomb term E(sub elec) that provides the dominant contribution to the lattice energy, not only for simple ionic crystals but also for more complex molecular salts. E(sub elec) is correlated with Mulliken atomic charges calculated on the species that make up the crystal, using a simple equation involving two empirical parameters.

Evaluation, Measurement, Electric charge and distribution, Electric charge, Coulombs

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Ab initio all-electron periodic Hartree-Fock study of hydrostatic compression of pentaerythritol tetranitrate

Article Abstract:

A computational study of hydrostatic compression effects on the pentaerythritol tetranitrate (PETN) energetic material up to 22.7 GPa is presented. It is found that at pressures higher than about 8 GPa, both the C(CH2ONO2)4 molecules and the c lattice vector seem to stiffen, whereas the alpha lattice vector does not exhibit this stiffening.

Nitrates, Chemical properties, Hartree-Fock approximation

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