ABSTRACT
Materials with a broad spectrum of various prescribed characteristics of optical chemical sensing can be developed using a hierarchical theoretical design of nanostructured materials based on atomistic multiscale simulation, which involves the simulation of a supramolecular receptor center (RC) and its interactions with its local environment and with an analyte. The construction of sensing material from nanoparticles provides increased accessible surface for analytes, easy penetration of their molecules to RCs, and possibility of creating special structure of material with the best conditions for light scattering, for example, by creating photonic lattice. At the next, supramolecular level, a supramolecular receptor center (SRC) should be considered. An SRC includes an indicator molecule and its nearest environment. At the higher, nanosized level, a nanoparticle containing SRCs at its surface or in its bulk is created. The efficient use of atomistic simulation can substantially cut down the time for the design of nanomaterials with desired properties and reduce their cost.
