Mathematical methods have been developed to evaluate solid-state kinetics. They generally fall into two categories: model-fitting or model-free (isoconversional). Modelfitting methods determine the kinetic triplet (model, frequency factor and activation energy) whereas isoconversional (model-free) methods generate the activation energy as a function of reaction progress without modelistic assum...

The stability of the charge-stacked structure vis-à-vis the charge-alternate structure in the half-doped manganites is studied with a model that includes electronic kinetic energy, onsite and intersite Coulomb interactions, the Jahn–Teller energy, and the antiferromagnetic superexchange between the manganese core spins. It is shown that for a single zigzag chain, the electronic kinetic energy s...

Abstract The surface reactions of different energetic CHy molecules were studied using classical molecular dynamics. The sticking coefficient and the sputter yield of the different hydrocarbon species were studied for kinetic energies from 5 to 100 eV. Their dependence on the energy of the projectile and the angle of incidence are reported. Additionally, the results are compared to results from...

We describe the kinetic rates for dye regeneration in dye-sensitized solar cells with organic solid hole conductors, taking as a reference the experimental results of Haque et al. (ChemPhysChem 2003, 4, 89). Our model is based on Marcus rates for electron and hole transfer, emphasizing the Gaussian spread of energy levels in the molecular materials involved. We show that the energy disorder imp...

The temperature influence on the contact angle relaxation of partially wetting drops is measured for squalane on poly(ethyleneterephthalate). The results are analyzed with the molecular kinetic model, a hydrodynamic model and a model that combines the two previous ones. For each temperature all three approaches can fit our experiments well, but only the molecular kinetic approach leads to physi...

Kinetic theory is used to check the applicability of parton cascade in 1 dimensional expansion. Using the information provided by 3 dimensional parton cascade, we model the transverse expansion by an effective area. With this model, kinetic theory is able to give prediction of the time development of transverse energy which is in good agreement with the parton cascade results. ∗This work was su...

Kinetic energy (KE) spectra derived from global high-resolution atmospheric simulations from the Model for PredictionAcross Scales (MPAS) are presented. The simulations are produced using quasi-uniform global Voronoi horizontal meshes with 3-, 7.5-, and 15-km mean cell spacings. KE spectra from the MPAS simulations compare well with observations and other simulations in the literature and posse...

Linear stability analyses are performed on a wide range of mean flows simulated with a dry idealized general circulation model. The zonal length scale of the linearly most unstable waves is similar to the Rossby radius. It is also similar to the energy-containing zonal length scale in statistically steady states of corresponding nonlinear simulations. The meridional length scale of the linearly...