GCMC simulations

In the GCMC simulations we are considering a fluid of hard spheres with diameter such that it equals the diameter of monomers belonging to chains, i.e., = cfq. The density of a hard sphere fluid in the presence of... 

FIG. 5 Adsorption isotherms for a hard sphere fluid from the ROZ-PY and ROZ-HNC theory (solid and dashed lines, respectively) and GCMC simulations (symbols). Three pairs of curves from top to bottom correspond to matrix packing fraction = 0.052, 0.126, and 0.25, respectively. The matrix in simulations has been made of four beads (m = M = 4). 

Theoretical results of similar quality have been obtained for thermodynamics and the structure of adsorbed fluid in matrices with m = M = 8, see Figs. 8 and 9, respectively. However, at a high matrix density = 0.273) we observe that the fluid structure, in spite of qualitatively similar behavior to simulations, is described inaccurately (Fig. 10(a)). On the other hand, the fluid-matrix correlations from the theory agree better with simulations in the case m = M = S (Fig. 10(b)). Very similar conclusions have been obtained in the case of matrices made of 16 hard sphere beads. As an example, we present the distribution functions from the theory and simulation in Fig. 11. It is worth mentioning that the fluid density obtained via GCMC simulations has been used as an input for all theoretical calculations. 

RPM model, but theories for the SPM model electrolyte inside a nanopore have not been reported. It is noticed that everywhere in the pore, the concentration of counterion is higher than the bulk concentration, also predicted by the PB solution. However, neutrality is assumed in the PB solution but is violated in the single-ion GCMC simulation, since the simulation result of the counterion in the RPM model is everywhere below the PB result. There is exclusion of coion, for its concentration is below the bulk value throughout the pore. Only the solvent profile in the SPM model has the bulk value in the center of the pore. 

A grand-canonical Monte Carlo (GCMC) simulation for a one-component system is performed as follows. The simulation cell has a fixed volume V, and periodic... 

The histogram reweighting methodology for multicomponent systems [52-54] closely follows the one-component version described above. The probability distribution function for observing Ni particles of component 1 and No particles of component 2 with configurational energy in the vicinity of E for a GCMC simulation at imposed chemical potentials /. i and //,2, respectively, at inverse temperature ft in a box of volume V is... 

Figure 1. Adsorption isotherms for Xe in A1P04-31 at T = 100, 200, and 300 K (circles, squares, and diamonds respectively) as computed with GCMC simulations. Solid curves are fits to the data using the LUD isotherm.

Figure 3. GCMC simulated Xe adsorption isotherms on a graphite slit pore at 300 K. Experimetal isotherms are also shown. w= 0.90 nm, w= l.OOnm 0 P5, O P10, P20...

Cluster size distribution of adsorbed Xe We analyzed the snapshots obtained from the GCMC simulation at different pressures for w = 0.90 and 1.00 nm systems. The cluster analysis evidenced the presence of clusters in the snapshots, giving the cluster size distribution. Fig. 4 shows the histograms of clusters in both... 

Figure 1. 129Xe chemical shifts of Xen with CH4 under fast exchange in zeolite NaA, obtained from GCMC simulations, compared with experimental values. The shifts are in ppm relative to the isolated Xe atom. 

Do DD and Do HD. Modeling of adsorption on nongraphitized carbon surface GCMC simulation studies and comparison with experimental data. J. Phys. Chem. B, 2006 110(35) 17531-17538. 

Since the preferential interaction coefficient T can be interpreted in terms of Donnan equilibrium [66, 74, 96, 97], a grand canonical Monte Carlo (GCMC) simulations could be used to determine it, from a knowledge of the slope of salt concentration c3 as a function of the polyion concentration cD [68, 73, 74]. Such an analysis was carried out by Olmsted and Hagerman for a tetrahedral four-arm DNA junction, based on the so-called primitive model of the electrolyte [74]. 

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