Monte Carlo simulations, of adsorption

Grand Canonical Monte Carlo Simulations of Adsorption Processe ... 

Monte Carlo simulation of adsorption, 965 Motse ciin es. 1480, 1483 Morrison, electron distribution law. 1465 Mott, Nevil, 1456 Multistep reactions, 1166... 

Grand Canonical Monte-Carlo simulation of adsorption... 

Unlike the single crystal surface, characterized by a constant distance between neighbouring active sites (r), on the surface of amorphous oxides there should exist a wide distribution of the active site pairs with respect to the distances between them. As it follows from the results of Monte Carlo simulation of adsorption kinetics of Lennard-Jones gas on the amorphous solid surface represented by a normal distribution of the neighbouring active sites on the distances between them and with the account of repulsive lateral interactions described by the Lennard-Jones potential, apparent chemisorption activation energy depends but insignificantly on 0 at its low value (< 0.5), while over this value the energy increases abruptly [104]. From the Monte-Carlo simulation it follows that the dependence of apparent activation energy on 0 can be approximated as [80] ... 

McGrother, S. C., and Gubbins, K. E. 1999. Mol. Phys. Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores. 97 955. 

Fanelli N, Zalis S, Pospisil C (1990) Monte Carlo simulations of adsorption/desorption processes related to adsorptive stripping voitammetry. J Electroanal Chem 288 263-269... 

Monte Carlo simulation of adsorption on heterogeneous sohd siufaces ean be used to solve the following problems ... 

J. E. Lane, T. H. Spurling. Monte Carlo simulation of the effects of adsorption on interparticle forces. Aust J Chem 55 231-239, 1980. 

FIG. 9 Changes of the monolayer film critical temperature with the concentration of impurities obtained from the Monte Carlo simulations (open circles) and resulting from the mean field theory (solid line). (Reprinted from A. Patrykiejew. Monte Carlo studies of adsorption. II Localized monolayers on randomly heterogeneous surfaces. Thin Solid Films, 205 189-196, with permision from Elsevier Science.)... 

Table 1.1 Configurationally biased Monte Carlo simulations of the adsorption enthalpies of hydrocarbons for two zeolites.

In a few instances, quantum mechanical calculations on the stability and reactivity of adsorbates have been combined with Monte Carlo simulations of dynamic or kinetic processes. In one example, both the ordering of NO on Rh(lll) during adsorption and its TPD under UHV conditions were reproduced using a dynamic Monte Carlo model involving lateral interactions derived from DFT calculations and different adsorption... 

Monte Carlo simulations have been also used to reproduce the dynamics of adsorbates associated with NO reduction reactions. As mentioned above, complex desorption dynamics have been observed experimentally in some instances. For example, the N2 produced from decomposition of N20 on Rh(110) leaves the surface in five peaks associated with both the N20 dissociation events and the desorption of the adsorbed products. Monte Carlo simulations of those spectra was possible by using a model that takes into account both channels of N2 desorption and also N20 O lateral interactions to stabilize N20 adsorption [18],... 

Structural differences between the monolayers of anthraquinone derivatives self-assembled on silver and gold electrodes have been investigated using CV and in situ SERS spectroscopy [323]. Neves etal. ]324] have described Monte Carlo simulations of phenol adsorption on gold electrodes. 

Mitchell et al. (390) using nuclear reaction analysis (NRA), found 6 = 0.25 for the saturation adsorption of C2H4 on Pt(lll) at 100 K (also see 391). This result has been confirmed by a combined study done with NRA and XPES (392) and by STM (393-395). Furthermore, the value of 8 = 0.25 for C2H4 saturation coverage at low temperature is in agreement with a Monte Carlo simulation of QH4 adsorption on Pt(lll) by Windham et al. (396), who showed that an ensemble of four Pt surface atoms is required to absorb one C2H4 molecule. 

The RSA model received renewed attention after Feder [12] observed that the adsorption on the surface of apo-ferritin molecules (large iron-storage proteins with a diameter of about 10 nm), which adsorb irreversibly, reached saturation at a coverage (k = 0.518. Monte Carlo simulations of Random Sequential Adsorption of disks on a surface last prohibitively long in the vicinity of the jamming point however Feder [12] noted that in the vicinity of the jamming coverage, 9 has a power-law dependence on time ... 

Darkrim F, Levesque D (1998) Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes. J. Chem. Phys. 109 4981-4984... 

For a given pore of size r/, the adsorption isotherm is obtained by Monte Carlo simulation of the adsorption process in the continuum, following the usual grand canonical ensemble algorithm [15, 17,18],... 

A typical adlayer structure obtained by the Monte Carlo simulation of 1/2 adsorption on a square lattice is shown in Fig. 8.3. As can be seen, two domains with completely ordered structure are separated by a mismatch boundary. The sublattices corresponding to these domains may be illustrated by the nets of white and black fields on a chess-board. 

In the Monte Carlo simulations of the chromatographic and related processes we should also account for the new knowledge about the deep heterogeneity of surfaces, about the role of localized adsorption and about the occurrence of surface diffusion. Evidently, now the molecular desorption energy accepted for a concrete simulation is to be understood as the effective value over the spectrum of possible energies in the sense of Eq. 5.71. As such, it is related to a concrete form of the p(E ). The... 

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