Publications

The free energy barriers of vapor tube formed in a metastable liquid confined between hydrophobic walls is investigated. Monte Carlo simulations, the transition state theory and constrained umbrella sampling techniques are performed to estimate the free energy barrier for vapor tube formation. Transmission coefficients calculated for the liquid layer show that capillary evaporation are also described from the size of a vapor pocket formed between the walls.

The capillary evaporation (cavitation) of water confined between two hydrophobic surfaces in close proximity is analyzed. The water is replaced by vapor due to the presence of bulk energetics and surface energetics. Monte Carlo simulations are performed to determine the effect of water confinement on the dynamics of surface-induced phase transitions. To relate the simulation rates to the experimental data, the mass-conserving Kawasaki algorithms are also performed.

Abstract not provided.

The structural properties, energetics, and dynamics of Ca{sup 2+} and Mn{sup 2+} substituents in KTaO{sub 3} are investigated from first principles. It is found that Ca substitutes for both K and Ta ions. Oxygen vacancies bind to isolated Ca ions residing at Ta-sites, causing off-center Ca displacement and forming large dipoles. There is also evidence that oppositely charged defects may cluster together. The calculations predict that the activation energy for dipole reorientation via oxygen vacancy hopping within the first neighbor shell of Ta-substituting Ca or Mn exceeds 2 eV. On the other hand, Mn{sup 2+} substituting at the K-site displaces off center along the (100) direction, also forming a dipole. This dipole can reorient via Mn hopping motion with an activation energy of {approximately} 0.18 eV, in reasonable agreement with experiments. The authors argue that, in general, metal ion hopping at the A-site, not oxygen vacancy hopping, is responsible for the small activation energies found in experiments.