Binding energy Monte Carlo simulations

From the binding energies calculated for the different cluster compositions, we determined abundance mass spectra for heated CggLi clusters from a simple Monte Carlo simulation. Figure 11 shows the simulated mass spectra resulting from these calculations, including the Li and Cgo isotope distributions. The peaks at A = 12 and at x = 6 + n (where n is the cluster charge) observed in the experiment (Fig. 9) are well reproduced. For more details, see ref. [12]. 

The same normalisation of theory to the experiment is used as in the momentum density plot. Clearly the Monte Carlo simulation compares better with the experiment than the LMTO calculation by itself, but at high binding energies there is still a significant amount of intensity missing in the theory. 

Meniai and Newsham (Meniai and Newsham, 1996) applied Monte Carlo simulations to develop relationships between the solnte binding energy and both the solvent... 

This method avoids the convergence and accuracy problems of molecular dynamics or Monte Carlo simulations of systems containing explicit solvent molecules, by evaluating the electrostatic free energy of just one solute conformation surrounded by a dielectric continuum, and by adding the surface term and an estimate of the loss of the configurational entropy upon binding.77... 

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Freer ST, Rose PM (2002) Monte Carlo simulation of the peptide recognition at the consensus binding site of the constant fragment of the human immunoglobulin G the energy landscape analysis of a hot spot at the intermolecular interface, Proteins, 48 539-557... 

Bouzida D, Rejto PA, Verkhivker GM(1999) Monte Carlo simulations of ligand-protein binding energy landscapes with the weighted histogram analysis method, Int I Quantum Chem, 73 113—121... 

There are many theories on the mechanism of the segregation effect that suggest either a chemical or an electronic mechanism or both types of mechanisms. However, it seems that the most reliable mechanism is electronic as proposed by Mukheijee and Moran [35]. This electronic model calculates the chemical properties of the pure constituents from their physical parameters and then estimates those of the alloys. It employs the tight-binding electronic theory, the band filling of the density of states, and the bandwidth of the pure components for the calculations. However, it seems that the 2D Monte Carlo simulations produce better results by using the embedded atom and superposition methods. The latter allows for the calculation of the compositions from the relative atom positions, and the strain and the vibrational energies has been reviewed for 25 different metal combinations in [36]. It was also possible to predict composition oscillations as a consequence of the size mismatch. 

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