AMADEus Seminar - Luca Muccioli - Monday 16 December 2013, 03:00 pm Salle Auguste Laurent, UFR de Chimie, Bat. A1116/12 : 15h - 16h
Luca Muccioli, Ph. D.
Dipartimento di Chimica Industriale "Toso Montanari", INSTM
Universita` di Bologna, Italy
“Simulating organic materials at technologically-relevant interfaces: morphology and electronic properties”
Despite the fact that organic materials interfaced with solid inorganic or organic surfaces are and will be unsurprisingly ubiquitous in most present and future devices, many local physical-chemical aspects arising at such interfaces are still poorly understood. In particular in this talk I will address two fundamental ones: how the interface affects the structure of a soft organic material, and how the heterojunction modifies the local electronic properties of an organic semiconductor. The perspective will be that of modern computer simulations, which are nowadays capable to grant access to the atomic and molecular details of the system structure. The description of the technicalities and of the typical work of the computational chemist will be limited and serve as an introduction.
Molecular Dynamics, Force fields, Self-Assembly, Liquid Crystal Alignment, Crystal Growth, Organic Semiconductors, Dielectric Constant, Charge Separation.