Monte Carlo simulations affective interactions

It is by now clear that several mechanisms and phases are present in the adsorption process in micropores, due to the interplay between gas-gas and gas-solid interactions, depending on their geometry and size. For this reason all those methods assuming a particular pore-filling mechanism, or adsorption model, should show shortcomings in some regions of the relevant parameters and their predictions should be compared with those based on more fundamental formulations of the adsorption process, like Density Functional Theory (DFT) [13] or Monte Carlo simulation [13,15]. Then, one question that arises is how the adsorption model affects the determination of the MSD ... 

In the case of a localized 1/n adsorption, which is observed in many Me UPD systems at relatively high AE or low F (formation of expanded Meads superlattice structures, cf. Section 3.4), the adsorption process can be described by the so-called hard-core lattice gas models using different analytical approximations or Monte Carlo simulations [3.214, 3.262-3.264]. Monte Carlo simulation for 1/2 adsorption on a square lattice is dealt in Section 8.4. Adsorption isotherms become asymmetrical with respect to AE and are affected by the structures of the Meads overlayer and S even in the absence of lateral Meads interactions [3.214, 3.262-3.264]. Furthermore, the critical interaction parameter for a first order phase transition, coc, which is related to the critical temperature, Tc, increases in comparison to the 1/1 adsorption. 

The electrostatic charges of surfactants seriously affect the localization of host molecules in the water pool. Monte Carlo simulation in which ionic reversed micelles are treated as spherical entities showed the presence of the electrical double layer in the interface of the water pool, and the distribution of counterions followed the Poisson-Boltzmann approximation [51]. Mancini and Schiavo [52] assumed recently, by the yield of halogenation, that the specific interactions between bromide or chloride ions and an ammonium head-group in cationic reversed micelles keep the ions in a defined position on the interface. 

We use the experimental value of the divacancy binding energy E v = 0.2 eV [30] in order to compute a vacancy-vacancy interaction, tyy = E v — mai + do not include this interaction and set it equal to zero instead, we obtain the wrong sign for the divacancy binding energy, divacancies being thus more stable than two monovacancies. This does not affect our Monte Carlo simulations as we only include one vacancy in the simulation box, but this will have an influence if we want to build a mean field approximation of our diffusion model. 

The equilibrinm properties of a polymer are not affected by hydrodynamic interactions. Indeed, the resnlts for various equilibrium quantities - such as the radius of gyration - of MPC simulations are in excellent agreement with the results of molecular dynamics of Monte Carlo simulations without explicit solvent [73]. 

What are then the deficiencies in such a procedure Perturbation theory is not really applied as such, the model of point particles is rather poor, the 1/R-expansions contain ill-defined parameters, the energy minimization is affected (in order to reduce the computing costs) by the practical consideration of a distance cut-off threshold in the evaluation of the interaction energy, and the routine characterization of the structure in terms of its dihedral angles may be misleading. Most of these deficiencies are also present in the more sophisticated Monte Carlo and Molecular Dynamics simulations. 

Chemical equilibrium in an inhomogeneous fluid requires that the local chemical potential p(r) be independent of r. For a fluid in a canonical ensemble (either molecular dynamics or Monte Carlo), one considers a particular configuration of N molecules. An additional molecule is inserted at Ri this molecule interacts with the N molecules and the solid initially there but does not affect the simulated molecular configuration in any way. If the energy of this interaction is denoted by y(l, N), where the added particle is at 1 and the A particles are at positions denoted by / .v, it can be shown that [14]... 

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