Local Thermodynamic Equilibrium for some Stochastic Models of Hamiltonian Origin

We consider a class of 1-D stochastic models that are realizations of Hamiltonian models of heat conduction and prove that in the infinite volume limit local thermodynamic equilibrium is attained with linear energy profile.     

Solid–liquid equilibria based on an equation of state for chain fluids

Solid–liquid equilibria were studied using an equation of state previously developed for fluids containing chain-like molecules. The method was used to correlate solubilities of normal alkanes and aromatic compounds with high molecular mass in hydrocarbon solvents. With one temperature independent parameter for the interaction energy, good agreement can be obtained between calculated results and experimental data for selected systems.     

Enthalpies of Formation of the Tellurites of the Rare Earths Gd, Tb, Dy, Tm and Yb

By using a DSK of the French firm Seteram, the standard enthalpies of formation of 5 tellurites and 5 tetratellurites of the rare earths Gd, Tb, Dy, Tm and Yb were determined for the first time. Three parallel determinations for each sample were compared. The results are very similar, which is an indication of the great reliability of the method used and the correctness of the data obtained. This revised version was published online in July 2006 with corrections to the Cover Date.     

Symmetrization of the nonlinear system of gas dynamics equations

We describe a method for representing the nonlinear system of gas dynamics equations in quasilinear form with symmetric coefficient matrices and, moreover, with a positive definite matrix at the time derivative.     

Chemical Kinetics Database and Predictive Schemes for Humid Air Plasma Chemistry. Part I: Positive Ion–Molecule Reactions

Reliable kinetic and thermodynamic data are required to model the evolution of electric discharge or electron-beam decomposition chemistry of gases in humid air streams. In this first segment of a continuing series, we provide a core database describing the initially dominant ion-neutral molecule reactions in humid air plasmas. Recommended reaction rate data and extrapolation tools are presented in a manner to facilitate prediction of reactivities and reaction channels as a function of temperature, pressure, and applied electric field.     

Can Co(II) or Cd(II) substitute for Zn(II) in zinc fingers?

Zinc finger domains consist of sequences of amino acids containing cysteine and histidine residues tetrahedrally coordinated to a zinc ion. The role of zinc in a DNA binding finger was considered purely structural due to the absence of redox chemistry in zinc. However, whether other metals e.g. Co(II) or Cd(II) can substitute Zn(II) is not settled. For an answer the detailed interaction of Co(II) and Cd(II) with cysteine methylester and histidine methylester has been investigated as a model for the zinc core in zinc fingers. The study was extended to different temperatures to evaluate the thermodynamic parameters associated with these interactions. The results suggest that zinc has a unique role.     

First‐principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface

The structural and electronic properties of five terminations of cubic lead titanate (PbTiO₃) (110) polar surface were investigated by first‐principles total‐energy calculations using a periodic slab model. On the PbTiO termination, an anomalous filling of conduction band was observed, whereas on the O₂ termination, two surface oxygen atoms formed a peroxo group, demonstrating that the electronic structures of the two stoichiometric terminations undergo significant changes with respect to bulk materials. However, for the three nonstoichiometric TiO‐, Pb‐, and O‐terminated surfaces, their electronic structures are very similar to bulk. Charge redistribution results for the five terminations confirmed that electronic structure and surface composition changes are responsible for their polarity compensation. However, which mechanism actually dominates the stabilization process depends upon energetic considerations. A thermodynamic stability diagram suggested that the two stoichiometric terminations are unstable; however, the three nonstoichiometric terminations can be stabilized in some given regions. Furthermore, this study indicates that the very different stabilities and surface states filling behaviors of the PbTiO₃ (110) polar surface with respect to SrTiO₃ and BaTiO₃ ones seem to originate from the partially covalent characteristics of Pb O pairs. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009     

Scaling spectra and return times of dynamical systems

The grand canonical version of the spectrum of singularities formalism is presented, relying naturally upon certain Markov transition graphs. The structure of a graph is simply determined by the close return times of the dynamical system described. Thus, an intimate connection exists between the shape of the singularity curve and a small but interesting set of dynamical properties.