Associated model building with energy

The chemical properties of an element are functions of the number and distribution of its electrons around the nucleus. In 1913, Niels Bohr devised a model for the atom that successfully explained why atomic spectra consist of discrete lines, not only in X-rays, as discussed above, but also in visible light. Building on the ideas of quantum mechanics, he postulated that the angular momentum of an orbiting electron can only have certain fixed values. If so, then the orbital energy associated with any electron cannot vary continuously, but can only have discrete quantum values. He described a series of spherical shells at fixed... 

Elementary devices are general reusable elements used to model complex devices by inheritance or composition. At this level, only material and energy balance equations are taken into account. In consequence, states of such devices are only dependent on input or output flows activity. As ports provide the corresponding flow variables, they are defined as token in order to build the most general element. So much a device owns ports, so much its Petri net includes port tokens. When a port token marks a hybrid place of a device, the associated flow variable is taken into account in the DAE system. The management of these tokens is done either with internal transitions (in the case of specialized device) or with command places (when the port status is dependent on the evolution of a another device). In order to preserve the model consistency, the output port activation has to activate in chain the input port of the above connected device. Figure 5 shows an example of elementary device found in PrODHyS. 

Waals energy formulae. Our procedure produces an explicit model, derived from the wave function of the system, for the dynamical polarizabilities associated with the building blocks, which are bonds, lone pairs and in general localized electron pairs. Thus one arrives to the quantum chemical analogs of the quantum harmonic oscillators (QHO) appearing in the semiclassical theory of dispersion forces, elaborated within a RPA framework by Tkatchenko et al. [72, 73]. 

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