Search results for " diffusion"
showing 10 items of 521 documents
A dynamical mean field theory for the study of surface diffusion constants
1997
We present a combined analytical and numerical approach based on the Mori projection operator formalism and Monte Carlo simulations to study surface diffusion within the lattice-gas model. In the present theory, the average jump rate and the susceptibility factor appearing are evaluated through Monte Carlo simulations, while the memory functions are approximated by the known results for a Langmuir gas model. This leads to a dynamical mean field theory (DMF) for collective diffusion, while approximate correlation effects beyond DMF are included for tracer diffusion. We apply our formalism to three very different strongly interacting systems and compare the results of the new approach with th…
Dynamical mean field theory: an efficient method to study surface diffusion coefficients
1998
Abstract We test the accuracy of the dynamical mean field theory (DMF) developed recently for the collective and tracer diffusion coefficients D C and D T , respectively, by Monte Carlo simulations of two very strongly interacting model systems. The deviation of the DMF results from the true hydrodynamic diffusion coefficients is a measure of memory effects, which are not fully accounted for in DMF. In the cases studied here, DMF predicts the behavior of both D C and D T accurately, while the memory effects are found to be most pronounced at low temperatures, and at high coverages and stronger interactions. Nevertheless, the computational cost of DMF is just a fraction of what is needed for…
Kinetic model for surface reconstruction
2002
Institut fu ¨r Physikalische und Theoretische Chemie, Technische Universitat Braunschweig, Hans-Sommer-Strase 10,38106 Braunschweig, Germany~Received 7 December 2001; published 25 July 2002!A microscopic kinetic model for the ab @e.g., hex131 for Pt~100! and 132131 for Pt~110!#surface reconstruction is investigated by means of the mean field approximation and Monte Carlo simulations.It considers homogeneous phase nucleation that induces small surface phase defects. These defects can grow ordecline via phase border propagation in dependence on the chemical coverage by an adsorbate A ~CO!.Anasymmetry in the adsorbate surface diffusion from one surface phase to the other gives rise to two criti…
Turbulent mixing and dispersion mechanisms over flexible and dense vegetation
2019
The present study investigates flow turbulence and dispersion processes in the presence of flexible and dense vegetation on the bed. The turbulent dispersion coefficients and the terms of the turbulent kinetic energy equation are determined by using data collected in a straight laboratory channel with living vegetation on the bed. Results show that the turbulent integral lengths assume an order of magnitude comparable to the stems’ characteristic dimension independently by the direction and the turbulence assumes an isotropic behavior. The coefficients of dispersion have a trend similar to that of the turbulent lengths and assume low values in the longitudinal, transversal and vertical dire…
Ortho-H2 and the age of prestellar cores
2013
Prestellar cores form from the contraction of cold gas and dust material in dark clouds before they collapse to form protostars. Several concurrent theories exist to describe this contraction but they are currently difficult to distinguish. One major difference is the timescale involved in forming the prestellar cores: some theories advocate nearly free-fall speed via, e.g., rapid turbulence decay, while others can accommodate much longer periods to let the gas accumulate via, e.g., ambipolar diffusion. To tell the difference between these theories, measuring the age of prestellar cores could greatly help. However, no reliable clock currently exists. We present a simple chemical clock based…
Mapping CO diffusion paths in Myoglobin with the Single Sweep Method
2010
The pathways of diffusion and escape of a CO molecule inside and out a myoglobin protein are investigated. Specifically, the three-dimensional potential of mean force (PMF or free energy) of the CO molecule position inside the protein is calculated by using the single-sweep method in concert with fully resolved atomistic simulations in explicit solvent.The results are interpreted under the assumption that the diffusion of the ligand can be modeled as a navigation on the PMF in which the ligand hops between the PMF local minima following the minimum free energy paths (MFEPs) with rates set by the free energy barriers that need to be crossed. We calculate all these quantities --local minima, …
Experimental investigation and modelling of diffusion dialysis for the recovery of waste acid solutions
2018
Pickling is widely used as a chemical pre-treatment method for cleaning metal surfaces before other surface treatments and it consumes large amount of acids and water
Experimental investigation and modelling of diffusion dialysis process for regeneration of acidic pickling solutions
2017
Pickling is one of the key steps in metal finishing industries, where HCl solutions are largely used thus generating significant amounts of spent waste solutions containing high concentrations of metals and acid. The recovery of acid from such waste solutions is thus one of the most beneficial steps for reducing the environmental and economical impact of these processes. Among several separation methods, diffusion dialysis (DD) is becoming more and more attractive thanks to the recent important advances in ion exchange membranes (IEMs) field and because of its clean nature and operational simplicity, low installation and operating costs and low energy consumption [1,2]. In the present work,…
Effective recovery of HCl and metals from pickling solutions by cutting-edge membrane technologies
2018
The pickling process is an essential step in the hot-dip galvanizing process.It is performed by immersing manufacturedsteel pieces inacid bathsin order todissolve the oxidized layers. During the pickling process, acid attacks metal oxides on the surface, dissolving them in the pickling bath. Thus, the efficiency of the pickling liquor decreases due to the accumulation of metal salts and the consumption of free acid in the solution. When hydrochloric acid is used,ferrous chloride is producedduring the pickling treatment, reaching concentrations up to 250 g/l, while the acid concentration decreases by 75-85%. A pickling bath in this condition is considered spent [1] due to thevery low picklin…
Intervention publique et déploiement la télémédecine : une analyse par les théories de l'innovation
2019
Telemedicine is a health sector innovation which implies remote management of patient, future will tell if this innovation is a revolution for geographical healthcare access. In this perspective but despite or because of spontaneous telemedicine uses which have not spread, public authorities launched in France, in 2011, a national strategy to support the spread of telemedicine. In this context, this thesis analyzes complex interactions between public intervention and the diffusion process of telemedicine by using the theories of innovation diffusion. We built a framework for innovation diffusion of complex innovations such as telemedicine and identify three levers for diffusion that public …