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ISSN: 2157-7145

Journal of Forensic Research
Open Access

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3rd International Conference on Forensic Research and Technology

Nikola Ilankovic, Andrej Ilankovic and Branislav Filipovic
Accepted Abstracts: J Forensic Res
DOI: 10.4172/2157-7145.S1.015
Abstract
Atomistic multiscale simulation is applied to modeling amorphous organic functional materials with specific optical or electronic properties. Materials for optical chemical gas sensors and for organic light-emitting devices (OLED?s) are considered as examples. The functionality of such materials is provided by constituting molecules that determine their specific functional properties. In the case of sensing devices, these are so-called indicator molecules (IMs) changing their optical response (mostly, luminescence) upon interaction with a target molecule (detected or analyte molecule, AM). The goal of simulation in this case is to predict the optical properties of the entire structure (sensing material) and its response to various AMs. In the case of OLED?s, these are light-emitting and electron- or hole-transporting molecules. The goal of simulation here is to predict the main electronic parameters of these molecules that determine the efficiency of a particular OLED. In both cases, the properties of functional molecules strongly depend on their local supramolecular environment, that is, on the microstructure of the amorphous material. Therefore, a multiscale atomistic approach is used, in which molecular dynamics simulations are used to describe the microstructure of the material, and quantum chemical methods are used to calculate the required electronic properties of the functional molecules in the material. Commonly, a statistical treatment is required to obtain the distribution of wanted molecular properties or their averaged values in the real amorphous material. Problems arising at each step of modeling are analyzed, and current approaches to their solution are discussed. The possibilities of modern atomistic simulation methods are considered using specific examples.
Biography
Nikola Ilankovic, retired since 2013, was a full time Professor of Psychiatry in the School of Medicine, University of Belgrade, Serbia. He is the specialist of neuropsychiatry, oriented towards the organic brain changes in psychiatric disorders, and epilepsy. He was a Court expert for more than 25 years in the field of neuropsychiatry and published many respectful papers in his field of interest.
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