Exploring HIOS structure formation by atomistically-resolved and coarse-grained computer simulations (A07)

• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 182087777

This project aims at understanding the equilibrium structure and non-equilibrium growth of conjugated organic molecules (COMs) in HIOS on time- and length scales beyond those accessible in ab-initio calculations. We will combine classical all-atom Molecular Dynamics (MD) simulations based on semi-empirical force fields and coarse-grained simulation techniques such as (kinetic) Monte Carlo (MC) based on effective Hamiltonians and energy barriers. In the second funding period we will move towards several new challenges, including the improvement of sampling methods in MD simulations to tackle the slow relaxation characterizing HIOS growth, the study of electrostatically guided COM transport, the advancement of growth simulations for anisotropic films containing several monolayers, and the development of refined coarse-grained potentials for COMs with varying polarity.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 951: Hybrid Inorganic/Organic Systems for Opto-Electronics (HIOS)
• Applicant Institution: Humboldt-Universität zu Berlin
• Co-Applicant Institution: Helmholtz-Zentrum Berlin für Materialien und Energie; Technische Universität Berlin
• Project Heads: Professor Dr. Joachim Dzubiella; Professorin Dr. Sabine Klapp