In this paper we present a comprehensive theoretical description of molecular spectral converters in the specific context of Luminescent Solar Concentrators (LSCs). The theoretical model is an extension to a three-level system interacting with a solar radiation bath of the standard quantum theory of atomic radiative processes. We derive the equilibrium equations of the conversion process and provide specific examples of application of this principle to the development of solar concentration devices.
SUMMARY
Milano, ItalyMilano, ItalyThe chain rigidity of polyb-hydroxybenzoate) was estimated through the theoretical evaluation of its persistence length (Lp). A nowBrownian molecular dynamics (MD) simulation of an isolated chain with 20 monomeric units was performed. The sampled conformational population was analyzed and the orientational correlation function between monomeric units along the chain was calculated. An algorithm based on the worm-like chain model was applied to evaluate the persistence length. The results were compared with those obtained from equilibrium models like the freely-rotating-chain and the rotational-matrix method with fluctuations. Equilibrium models give different results depending on the degree of accuracy used in describing the monomeric unit. The inclusion of thermal fluctuations is crucial to obtain realistic results. These coincide with those given by MD simulation when only nearest-neighbour orientational correlations are taken into account: inclusion of higher-order correlation terms leads to lower values of the persistence length. The origin of this discrepancy was investigated. The MD simulation results are characterized by an overrepresentation of conformations with a short end-to-end distance resulting from an anomalous energy concentration in the first bending mode of the chain. In analogy with previous simulation results from systems characterized by a weak coupling amoung their degrees of freedom, failure in the energy equipartition is proposed as a likely explanation of the anomalous dynamical behaviour.
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