Multiscale Atomistic Simulation Of Amorphous Organic Functional Materials for Organic Photonics and Electronics:Optical Chemical Sensors and Light-Emi

       2014 Spring World Congress on Engineering and Technology (SCET 2014)——Atomistic multiscale simulation is applied to modeling amorphous organic functional materials with specific optical or electronic properties.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.