Articles you may be interested inStudies on the structure, stability, and spectral signatures of hydride ion-water clusters J. Chem. Phys. 135, 214308 (2011); 10.1063/1.3663708Ion-water clusters, bulk medium effects, and ion hydration J. Chem. Phys. 135, 054505 (2011); 10.1063/1.3620077 Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water clusterThe properties of ion-water clusters. I. The protonated 21-water clusterThe procedures developed in this paper have been employed to calculate theoretical free energies of formation of ion-water clusters for comparison with experiment. Gibbs free energies were calculated for the gas phase reaction, ion(H 2 0)N_l +H 2 0(vapo,) = ion(H20)N' for the Li+, Na+, K+, Cl-, and F-ions and for N = 1-6. The standard state for all calculations was taken as 29S'K and 1 atm. The Monte Carlo method was used to evaluate the appropriate classical expressions of statistical mechanics by employing the intermolecular potential functions recently developed from ab initio Hartree--Fock calculations. Enthalpies, entropies, and structural information were also calculated. ~greement with experiment is sufficiently good to demonstrate the feasibility of this approach.

The features of minor loop behaviour in magnetic hysteresis are examined by comparing some experimental data on a Mn‒Al‒Ge film with two phenomenological models. The ‘independent particle’ model of Preisach and Everett proves to describe qualitatively all the observed behaviour. This model is generalized slightly to allow for the interaction of the ‘particle’ through an average demagnetizing field, and a convenient method for calculating the consequences of the model is described.

Density-functional theory and Monte Carlo simulation for the surface structure and correlation functions of freely jointed Lennard-Jones polymeric fluids

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Laser transfer printing of high resolution microfilm has been achieved. Volatile dyes were transferred from a Mylar substrate into a plastic receiver substrate. The carrier and receiver were held in contact by a simple vacuum chuck. The 70-mW He-Ne laser beam was focused onto the carrier, where it was absorbed, heating the dye and causing it to vaporize. The vapor condensed on and diffused into the plastic receiver substrate.