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Inverse-range-parameter dependence of gas-liquid nucleation in a Yukawa fluid A density functional approach

Hadjiagapiou I. A., Malakis A., Martinos S. S.

Materials Science Poland

2005

Vol. 23, No. 4

891--898

We studied the gas-liquid nucleation in Yukawa fluids by employing the density functional theory (DFT) and considering variable-range interaction forces between the particles of a one-component fluid. As a result, some interfacial quantities are sensitive in this kind of interaction (density profiles, principal tensors, mechanical surface tension and dividing radius), while some are not (pressure difference, density at the drop centre, equimolar surface tension).

Ab initio calculations of elastic properties of Ni3Al and TiAl under pressure

Sot R., Kurzydłowski K. J.

Materials Science Poland

2005

Vol. 23, No. 3

587--590

The structural parameters and the elastic stiffness coeffcients of Ni3Al and TiAl under a pressure P were computed by the ab initio pseudopotential method with the plane-wave basis set and the generalized gradient approximtion (GGA). The pressure dependence of the elastic constants is an important characteristics for both Ni3Al and TiAl as these materials are frequently subject to varying pressures during processing. The bulk modulus was also calculated. Stress-strain relationships were used to obtain the elastic constants. The results are in good agreement with the available experimental data.

Quantum chemical description of catalytic activation of the C-H bond

Bracławik E.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1551-1564

Density functional theory is presented from the point of view of its applicability in modelling catalytic reaction. Reaction path for C-H bond scission in methane interacting with metal oxide/transiton metal catalytic sites for gallium oxide in zeolitic lattice and palladium or rhodium based supported catalysts are analysed. On the basis of interdependence between the elektronic structure and activity of the bond two mechanisms for activation of the C-H bond are described: via electrons withdrawal from bonding states (on oxide catalysts) and via electron insertion to antibonding orbitals (on metals).

Proton affinities of rare gases

Kłobukowski M.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1472-1478

Density functional theory and large Gaussian basis sets were employed in the studies of the molecular ions HeH(+), NeH(+), and ArH(+). The calculated proton affinities of 42, 49-51, and 90-92 kcal/mol for the three rare gases He, Ne, and Ar agree reasonably well with the experimantal values of 42, 49, and 88 kcal/mol. Spectroscopic constants for the ions were evaluated and compared with other accurate values.