Monte Carlo simulation results environment

Point and range estimates as well as probabilistic models (Monte Carlo simulation) must show complete reproducibility per programming environment, since the underlying algorithms are deterministic. They should show asymptotic equivalence of results over different software environments and simulation techniques. 

The explicit modeling approach surrounds a solute molecule with solvent molecules and then examines each molecule in that solvated environment. Quantum chemical methods, both semiempiricaP and ab initio" have been used to do this however, molecular dynamics and Monte Carlo simulations using force fields are used most often.Calculations on ensembles of molecules are more complex than those on individual molecules. Dykstra et al. discuss calculations on ensembles of molecules in a chapter in this book series. Because of the many conformations accessible to both solute and solvent molecules, in addition to the great number of possible solute molecule-solvent molecule orientations, such direct QM calculations are very computer intensive. However, the information resulting from this type of calculation is comprehensive because it provides molecular structures of the solute and solvent, and takes into account the effect of the solvent on the solute. This is the method of choice for assessing specific bonding information. 

From Figure 7.3, we see fliat to price a very Iraig-dated bond off the yield of the 30-year government bond would lead to errors. The unbiased expectations hypothesis suggests that 100-year bond yields are essentially identical to 30-year yields however, this is in fact incorrect. The theoretical 100-year yield in fact will be approximately 20-25 basis points lower. This reflects the convexity bias in longer dated yields. In our illustration, we used a hypothetical scenario where only three possible interest-rate states were permitted. Dybvig and Marshall showed that in a more realistic environment, with forward rates calculated using a Monte Carlo simulation, similar observations would result. Therefore, the observations have a practical relevance. 

Successively, this result was confirmed using Monte Carlo simulation techniques on model oligomers of PET in a confined geometry [261]. In these simulations, a model chain was placed inside a cylinder with hard walls (simulated by a continuous distribution of carbon atoms) in order to mimic the chain environment in the mesomorphic state. These calculations indicated that highly extended chain conformations of PET with transverse radius < 6 A are compatible with narrow deviations from the trans state for all dihedral angles, with the exception of the backbone dihedral angles... 

The article has briefly considered the role of Monte Carlo and kinetic Monte Carlo simulations in understanding dissolution and selective dissolution processes that can occur spontaneously in the natural environment and under directed control in laboratories. Algorithms for both Metropolis Monte Carlo and KMC models were discussed, and some results from an implementation of the KMC algorithm were shown as examples. Last, the article surveyed several areas where KMC models have been used to study corrosion processes and where they can contribute in engineering applications. 

The MCF method applied to generate an effective potential of the water environment surrounding polynucleotide chains is presented in Chapter 7. The respective positions of the water molecules and ions were taken from the results of extensive Monte Carlo simulations performed by dementi s group. The first results as to how this effective potential caused by the environment affects the band structure of a cytosine stack are also reviewed in this chapter. 

ABSTRACT Paper presents a numerical method for determining changes of availability of web applications implemented in virtual environment. It takes into account the reliability and performance aspects of software and hardware elements of the web system. The revenue process model takes into account working hours of administrators and a time of repair (or reconfiguration) for each type of failures. The described method was a basis for the development of a Monte-Carlo simulator that allows calculating variability of web application availability over a week. The paper contains the numerical results for a test case web application implemented in virtualised environment. 

This report describes recent preliminary results of both experimental dielectric relaxation studies and theoretical Monte Carlo model simulation studies. Both studies focus on the onset of a glass formation in an environment where the molecules are spacially confined. The studies were undertaken to better understand the effect of confinement on Tg and on the dynamics as the liquid approaches the glass transition. The... 

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