Monte-Carlo simulation experimental validation

The atomic radii may be further refined to improve the agreement between experimental and theoretical solvation free energies. Work on this direction has been done by Luque and Orozco (see [66] and references cited therein) while Barone et al. [67] defined a set of rules to estimate atomic radii. Further discussion on this point can be found in the review by Tomasi and co-workers [15], It must be noted that the parameterization of atomic radii on the basis of a good experiment-theory agreement of solvation energies is problematic because of the difficulty to separate electrostatic and non-electrostatic terms. The comparison of continuum calculations with statistical simulations provides another way to check the validity of cavity definition. A comparison between continuum and classical Monte Carlo simulations was reported by Costa-Cabral et al. [68] in the early 1980s and more recently, molecular dynamics simulations using combined quantum mechanics and molecular mechanics (QM/MM) force-fields have been carried out to analyze the case of water molecule in liquid water [69],... 

Threading kinetics was quantitatively described by the Monte Carlo simulation program Abakus [278]. As shown in Fig. 28, the agreement of experimental data and the Abakus fit is reasonably good, demonstrating the validity of the kinetic model. 

It may be appropriate to mention here various criticisms concerning the validity of the analysis of the experimental data [Blostein 2001 Blostein 2003 (b) Cowley 2003], However, the results of a considerable number of instrumental and experimental tests, as well as related Monte Carlo simulations, have demonstrated the excellent working conditions of Vesuvio and the validity of the data analysis procedure, thus refuting the aforementioned criticisms for an account in detail, see Ref. [Mayers 2004] and the additional experimental tests presented in the next section. 

Determination of F. Many different models are available for the prediction of F, and these are reviewed by Vortmeyer [79], Here, the main emphasis is on examining the validity of the radiant conductivity approach by comparing the results of some of these models with the Monte Carlo simulations and with the available experimental results. 

Hapgood, K.P., Litster, J.D. White, E.T. et al. (2004) Dimensionless spray flux in wet granulation Monte-Carlo simulations and experimental validation. Powder TechnoL, 141 (1-2), 20-30. 

Adhikari and Kumar (2007) have validated the use of the Monte Carlo simulations with the Tersoff model for III-V binary alloys by comparing the simulation predicted values for lattice constants, thermal expansion coefficients and bond lengths with experimental data available for the GaAs binary alloy. It was found that good agreement exists between the experimental data and simulation results as seen in Table 12.6. 

The purpose of this paper is to present a model, based on a Monte-Carlo simulation, which describes the solid flow pattern in CFB. In order to validate this approach, experimental and simulated RTD are then compared. 

Pressure Swing Adsorption (PSA) unit is a dynamic separation process. In order to create a precise model of the process and thus an accurate design, it is necessary to have a good knowledge of the mixture s adsorption behaviour. Consequently, the dilAision rates in the adsorbent particles and the mixture isotherms are extremely vital data. This article intends to present a new approach to study the adsorption behaviour of isomer mixtures on zeolites. In a combined simulation and experimental project we set out to assess the sorption properties of a series of zeolites. The simulations are based on the configurational-bias Monte Carlo technique. The sorption data are measured in a volumetric set-up coupled with an online Near Infra-Red (NIR) spectroscopy, to monitor the bulk composition. Single component isotherms of butane and iso-butane were measured to validate the equipment, and transient volumetric up-take experiments were also performed to access the adsorption kinetics. 

To evaluate the sensitivity of the Imager for use as a polarimeter, a Monte Carlo Compton scattering routine [2] has been incorporated into the GEANT-Detector Description and Simulation Tool package developed at the CERN laboratories [3]. To calibrate the routine, a simulation of the experiment performed by Ohya et al. [4] has been performed and compared to the experimental data. The simulation successfully reproduced the experiment showing the validity of the routine. 

The importance of the entropy of adsorption is illustrated by experimental and calculated adsorption free energies for hexane in the 12-ring one-dimensional channel mordenite (MOR) and 10-ring one-dimensional channel of ferrierite (TON). Table 4.4 compares the simulated values for the heats of adsorption from configurationally biased Monte Carlo calculations valid at low micropore filling. The corresponding adsorption equilibrium constants are also compared in Table 4.4. One notes the increase in the energy of adsorption for the narrow-pore zeolite. However, at the temperature of reaction, the equilibrium adsorption constant is also a factor 10 lower for the narrow-pore zeolite. 

In a molecular simulation, a zeolite is described by its geometry and the interactions among atoms (namely, the force fields). This atomic or molecular level information then needs to be translated into measurable macroscopic quantities so that computations can be validated against experiments. Statistical-modeling techniques, such as the classical Monte Carlo method, can be used to accurately compute the static properties of zeolites, provided the force fields assigned to the system are accurate enough and are based on experimental data. Dynamic properties, such as thermal conductivity or mass diffusivity, are most readily computed using classical MD. 

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