Group contribution (GC) methods to predict thermochemical properties are of eminent importance process design. Compared previous works, we present an improved group parametrization for the heat formation organic molecules exhibiting chemical accuracy, i.e., a maximum 1 kcal/mol (4.2 kJ/mol) difference between experiment and model, while, at same time, minimizing number parameters. The latter is...

a palladium composite membrane was prepared by electroless plating on oxidized porous stainless steel support (ox-pss). hydrogen permeation flux through this composite membrane was measured in the temperature range of 574-674k and the pressure difference of two sides of membrane up to 90kpa. a simplified resistance model was employed to analyze the permeation behavior of hydrogen through pd/ox-...

Using updated and improved atomistic models for the polymorphs of calcium carbonate and their constituent ions in solution, we revisit the question of surface energetics and nanoparticle stability. Using a simple lattice-based Monte Carlo scheme, we generate nanoparticle configurations in vacuum for all three biologically relevant polymorphs of calcium carbonate and establish that the bulk ener...

Z. Naturforsch. 53 b, 1343-1351 (1998); eingegangen am 21. Juli 1998 Aluminium Neodymium Chloride, Decomposition, Thermochemical Data, Enthalpy, Entropy The thermodynamical data of solid and gaseous aluminium neodymium chloride have been obtained by determination of the decomposition equilibria (of solid) from total pressure mea­ surements and chemical transport reactions (gaseous). The melting...

Using Molecular Dynamics, this paper investigates the thermophysical properties and oxygen transport of (Thx,Pu1-x)O2 (0 ≤ x ≤ 1) between 300-3500 K. In particular, the superionic transition is investigated and viewed via the thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure. Oxygen diffusivity and activation enthalpy ...

The authors regret to inform that the thermodynamic data [Formula presented] of pure compound CsI(l) was not reported correctly in Table 3. corresponding enthalpy formation should read: