The interaction of molecular oxygen with Pt(111) has been studied using ab initio molecular dynamics simulations based on periodic density functional theory (DFT) calculations. The adsorption probability has been determined as a function of the initial kinetic energy and the surface temperature. In addition, the effect of coupling the substrate to a thermostat has been studied. In agreement wit...

Kinetic theory is the simplest approach that describes the dynamics of enormous numbers of particles. Often it is the only one where we can make progress in actually calculating numbers such as viscosity or electrical conductivity! It describes nearly ideal gases: usually the interactions are only taken into account in the collisions (to be defined below) that lead to the approach to equilibriu...

Concepts underlying the Enskog kinetic theory of hard-spheres are applied to include short-range correlation effects in a model for transport coefficients of strongly coupled plasmas. The approach is based on an extension of the effective potential transport theory [S. D. Baalrud and J. Daligault, Phys. Rev. Lett. 110, 235001 (2013)] to include an exclusion radius surrounding individual charged...

the modeling of kinetic and isotherm curves acquired in adsorption of polycyclic aromatic hydrocarbons (pahs) as a model compound (phenanthrene) on activated carbons in the organic solvent. all the runs were carried out in a batch system at atmospheric pressure, process temperature of 24±2°c, and using the 100 ml phenanthrene in cyclohexan. this experimental work was mainly focused on the study...

Transport properties of isotropic uids composed of hard ellipsoids of revolution are studied using molecular dynamics simulation. The self diiusion coeecient, the shear viscosity and the thermal conductivity are evaluated for a range of densities and elongations and are compared with the results from an Enskog kinetic theory for nonspherical bodies. The full anisotropic pair correlation functio...

Fluid flows such as gases or liquids exhibit space-time fluctuations on all scales extending down to molecular scales. Such broadband continuum fluctuations characterise all dynamical systems in nature and are identified as selfsimilar fractals in the newly emerging multidisciplinary science of nonlinear dynamics and chaos. A cell dynamical system model has been developed by the author to quant...

Many features of granular media can be modelled as a fluid of hard spheres with inelastic collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations. At lowdensity, a fundamental basis for the derivation of the hydrodynamic equations and explicit expressions for the transport coefficients appearing in them is provided by the Boltz...