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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - SFB 951 - HIOS

A7
Exploring HIOS structure formation by atomistically-resolved and coarse-grained computer simulations
Completed Project

Objectives

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.

 

Principal Investigators


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Sabine Klapp

030 314-23763

klappphysik.tu-berlin.de

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Joachim Dzubiella

030 8062-42902

joachim.dzubiellahelmholtz-berlin.de

 

Doctoral Students


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Karol Palczynski

030 8062 - 42924

karol.palczyinskihelmholtz-berlin.de

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Thomas Martynec

030 314-24474

martynectu-berlin.de

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Mila Miletic

mila.miletichelmholtz-berlin.de


Institutions:        FHI-Logo        HZB-Logo          Uni Potsdam-Logo          TU Berlin-Logo         HU Berlin-Logo

            IRIS Logo              Funded by:       DFG Logo