Models coupling

D. The Vibronic-Coupling Model Hamiltonian IV, Non-Adiabatic Molecular Dynamics... 

A B2u- The vibronic coupling model Hamiltonian is set up using the ground-state... 

The vibronic coupling model has been applied to a number of molecular systems, and used to evaluate the behavior of wavepackets over coupled surfaces [191]. Recent examples are the radical cation of allene [192,193], and benzene [194] (for further examples see references cited therein). It has also been used to explain the lack of structure in the S2 band of the pyrazine absoiption spectrum [109,173,174,195], and recently to study the photoisomerization of retina] [196],... 

In this section we consider the boundary value problem for model equations of a thermoelastic plate with a vertical crack (see Khludnev, 1996d). The unknown functions in the mathematical model under consideration are such quantities as the temperature 9 and the horizontal and vertical displacements W = (w, w ), w of the mid-surface points of the plate. We use the so-called coupled model of thermoelasticity, which implies in particular that we need to solve simultaneously the equations that describe heat conduction and the deformation of the plate. The presence of the crack leads to the fact that the domain of a solution has a nonsmooth boundary. As before, the main feature of the problem as a whole is the existence of a constraint in the form of an inequality imposed on the crack faces. This constraint provides a mutual nonpenetration of the crack faces ... 

A number of current coupled ocean-atmosphere climate models predict that the overturning of the North Atlantic may decrease somewhat under a future warmer climate.While this is not a feature that coupled models deal with well, its direct impact on the ocean s sequestration of carbon would be to cause a significant decline in the carbon that is stored in the deep water. This is a positive feedback, as oceanic carbon uptake would decline. Flowever, the expansion of area populated by the productive cool water plankton, and the associated decline... 

Fig. 9. A correlation chart for the observed/predicted ripple characteristics for the reptation, Rouse and polymer mode coupling models. The restation model gives the best correlation ( 1) between theory and experiment.

WASH-1400 did not analyze seismic events, but if they had, the risk they assessed would have been larger. Earthquake analysis was part of the FSAR for licensing a plant and had been practiced for some time before the RSS. This analysis included earthquake frequencies from historical records, ground-coupling models to estimate the intensity and frequency spectrum of the acceleration, and spring-mass models to estimate the forces on plant components under the... 

Alvarez-Benedi J, Tabemero MT, Atienza J, et al. 1999. A coupled model representing volatilisation and sorption of soil incorporated herbicides. Chemosphere 38(7) 1583-1593. 

So far, some researchers have analyzed particle fluidization behaviors in a RFB, however, they have not well studied yet, since particle fluidization behaviors are very complicated. In this study, fundamental particle fluidization behaviors of Geldart s group B particle in a RFB were numerically analyzed by using a Discrete Element Method (DEM)- Computational Fluid Dynamics (CFD) coupling model [3]. First of all, visualization of particle fluidization behaviors in a RFB was conducted. Relationship between bed pressure drop and gas velocity was also investigated by the numerical simulation. In addition, fluctuations of bed pressure drop and particle mixing behaviors of radial direction were numerically analyzed. 

In this study, particle fluidization behaviors in a RFB were numerically analyzed by using a DEM-CFD coupling model [3]. The particle motion was calculated by DEM, which calculates the motion of each particle by integrating the Newton s equations for individual particle step by step, allowing for the external forces acting on a particle. Equations of transitional and rotational motions for individual particles are as follows ... 

Mclnnes EJL (2006) Spectroscopy of Single-Molecule Magnets. 122 69-102 Merunka D, Rakvin B (2007) Anharmonic and Quantum Effects in KDP-Type Ferroelectrics Modified Strong Dipole-Proton Coupling Model. 124 149-198 Meshri DT, see Singh RP (2007) 125 35-83... 

Xu T. and Pruess K. Coupled modeling of non-isothermal multiphase flow, solute transport and reactive chemistry in porous and fractured media 1. Model develop-... 

Kent, T.A., Huynh, B.H., and Miinck, E. 1980. Iron-sulfur proteins Spin-coupling model for three-iron clusters. Proceedings of the National Academy of Sciences of the USA 77 6574-6576. 

Papaefthymiou, V., Girered, J.-J., Moura, I., Moura, J.J.G., and Miinck, E. 1987. Mossbauer study of D. gigas ferredoxin II and spi-coupling model for the Fe3S4 cluster with valence delocalization. Journal of the American Chemical Society 109 4703 1710. 

In the past decade, vibronic coupling models have been used extensively and successfully to explain the short-time excited-state dynamics of small to medium-sized molecules [200-202]. In many cases, these models were used in conjunction with the MCTDH method [203-207] and the comparison to experimental data (typically electronic absorption spectra) validated both the MCTDH method and the model potentials, which were obtained by fitting high-level quantum chemistry calculations. In certain cases the ab initio-determined parameters were modified to agree with experimental results (e.g., excitation energies). The MCTDH method assumes the existence of factorizable parameterized PESs and is thus very different from AIMS. However, it does scale more favorably with system size than other numerically exact quantum... 

Parameters for the Three Dimensional S,-S2 Vibronic Coupling Model of Pyrazine [208], All Quantities are in eV... 

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