Monte Carlo simulations adsorption

Valladares, D., and Zgrablich, G., A test of the Horvath-Kawazoe method by Monte-Carlo simulation, Adsorpt. Sci. Technol., 15(1). 15-24(1997). 

Panagiotopoulos A Z 1987 Adsorption and oapillary oondensation of fluids in oylindrioal pores by Monte Carlo simulation in the Gibbs ensemble Mol. Phys. 62 701-19... 

Lattice models have been studied in mean field approximation, by transfer matrix methods and Monte Carlo simulations. Much interest has focused on the occurrence of a microemulsion. Its location in the phase diagram between the oil-rich and the water-rich phases, its structure and its wetting properties have been explored [76]. Lattice models reproduce the reduction of the surface tension upon adsorption of the amphiphiles and the progression of phase equilibria upon increasmg the amphiphile concentration. Spatially periodic (lamellar) phases are also describable by lattice models. Flowever, the structure of the lattice can interfere with the properties of the periodic structures. 

Grand Canonical Monte Carlo Simulations of Adsorption Processe ... 

One application of the grand canonical Monte Carlo simulation method is in the study ol adsorption and transport of fluids through porous solids. Mixtures of gases or liquids ca separated by the selective adsorption of one component in an appropriate porous mate The efficacy of the separation depends to a large extent upon the ability of the materit adsorb one component in the mixture much more strongly than the other component, separation may be performed over a range of temperatures and so it is useful to be to predict the adsorption isotherms of the mixtures. 

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

In this seetion of our work we present examples of the applieation of eomputer simulation methods to study ehemieally assoeiating fluids. In the first ease we eonsider the adsorption and surfaee phase transitions by means of a eonstant pressure Monte Carlo simulation. The seeond example is foeused on the problem of ehemieal potential evaluation. 

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.)... 

In this review we put less emphasis on the physics and chemistry of surface processes, for which we refer the reader to recent reviews of adsorption-desorption kinetics which are contained in two books [2,3] with chapters by the present authors where further references to earher work can be found. These articles also discuss relevant experimental techniques employed in the study of surface kinetics and appropriate methods of data analysis. Here we give details of how to set up models under basically two different kinetic conditions, namely (/) when the adsorbate remains in quasi-equihbrium during the relevant processes, in which case nonequilibrium thermodynamics provides the needed framework, and (n) when surface nonequilibrium effects become important and nonequilibrium statistical mechanics becomes the appropriate vehicle. For both approaches we will restrict ourselves to systems for which appropriate lattice gas models can be set up. Further associated theoretical reviews are by Lombardo and Bell [4] with emphasis on Monte Carlo simulations, by Brivio and Grimley [5] on dynamics, and by Persson [6] on the lattice gas model. 

A. Milchev, D. P. Landau. Adsorption of living polymers on a solid surface A Monte Carlo simulation. J Chem Phys 204 9161-9168, 1996. 

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

Monte-Carlo simulation method was used to investigate the interaction of the [CDdosed-MePy] complexes with Pt (111) surface. The result shown in Figure 5 indicates that the shielded complex can maintain its entity even after adsorption. Further computer modeling indicated that there are other molecules with the ability to induce SE. In this respect Troger s bases are of particular interest. The calculated Troger s base-methyl pyruvate complex (R form) is shown in Figure 6. 

Saravanan C, Koper MTM, Markovic NM, Head-Gordon M, Ross PN. 2002. Modeling base voltammetry and CO electrooxidation at the Pt(lll)-electrol3fe interface Monte Carlo simulations including anion adsorption. Phys Chem Chem Phys 4 2660. 

A quantitative analysis [34], based on the adsorption isotherms and the intercrystalline porosity, yielded the remarkable result that a satisfactory fit between the experimental data and the estimates of Aong-range = Pinter Anter following Eqs. (3.1.11) and (3.1.12) only lead to coinciding results for tortuosity factors a differing under the conditions of Knudsen diffusion (low temperatures) and bulk-diffusion (high temperatures) by a factor of at least 3. Similar results have recently been obtained by dynamic Monte Carlo simulations [39—41]. 

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. 

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