Development of a Research Environment for Advanced.. (DREAMS)
Development of a Research Environment for Advanced Modelling of Soft matter
Date du début: 1 févr. 2013,
Date de fin: 31 janv. 2018
"DREAMS aims at developing an integrated theoretical-computational approach for the efficient description of linear and non-linear spectroscopies of several classes of organic probes, dispersed in polymeric matrices that range in complexity from simple polyolefins all the way to large biomolecules (proteins and polysaccharides).In order to reach this objective, developments along the following lines are required: (i) elaboration of new theoretical models, to expand the scope of currently available treatments; (ii) definition of specific treatments for intermediate regions / regimes in the context of space- and time-multiscale descriptions; (iii) algorithmic implementation of the developed models / protocols in computational codes and, (iv) their efficient integration allowing for seamless flow of information and easy use by non-specialists.A crucial asset for the success of the planned theoretical-computational developments is represented by an extensive network of solid collaborations with leading experimental groups, that will be involved in the synthesis and characterization of the different chromophore / matrix systems, as well as in the in-depth characterization of their spectroscopic responses. These interactions will thus allow for a stringent and exhaustive validation of the capabilities required of a general and versatile computational tool; at the same time, the experimental groups will make full use of advanced theoretical interpretations in the context of a real-world technological problem.In summary, DREAMS relies on a carefully planned combination of theoretical developments, computational implementations, and interactions with experimentalists, in order to achieve a novel and cutting-edge result, namely to provide the scientific community with a set of computational tools that will make possible the simulation and prediction of response and spectroscopic properties of multi-component materials."
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