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W. Wenzel
Research Unit Chair
0721/608-26386
wolfgang wenzelLhq8∂kit edu

KIT Campus North
Building 640

 

 

Modigliani

 

HPC

 

Multiscale Materials Modelling and Virtual Design

Welcome to the website of Wolfgang Wenzel's Research Group focused on the "Multiscale Materials Modelling and Virtual Design," one of the topics researched in Functional Molecules at the Institute of Nanotechnology (INT) at the Karlsruhe Institute of Technology.

 

 

 

 

 

 

 

NEWS

Toward Design of Novel Materials for Organic Electronics (Front Cover)

Organic semiconductors are widely used in prominent applications such as organic light‐emitting diode displays and organic solar cells. The state of the art of predictive simulation methods is discussed, including machine learning, to complement experimental research in the identification of novel materials in the vast available chemical space, and their potential is illustrated with a few prominent recent applications.

Adv. Mat., DOI: 10.1002/adma.201808256
Inside front cover picture
Nanocrystalline graphene at high temperatures: insight into nanoscale processes

Nanocrystalline graphene shows significantly different high-temperature behavior compared to pristine graphene. In this work we analyze the dynamics of graphene formation during in situ heating experiments. Therefore, we combine high-throughput transmission electron microscopy and computational modeling to get an insight into fundamental processes. We observe that the reactive nature of unsaturated edges and defects in nanocrystalline graphene enables various temperature-driven rearrangement mechanisms.

Nanoscale Adv., DOI: 10.1039/C9NA90036E
 
GRK: Tailored Scale-Bridging Approaches to Computational Nanoscience

The last decades brought a massive development of simulation methods for materials science, chemistry and soft matter applications, now being efficient and accurate for the targeted application area. In this RTG we will systematically investigate problems, which are not addressable by standard tools from the quantum chemistry toolbox.  The research is organized into seven projects, where five projects address scientific challenges like friction, materials aging, material design and biological function, which so far cannot be approached by single computational methods or standard multiscale approaches. The challenges are met, (i) by building teams which cover all knowledge and methods required to address scale-bridging problems, (ii) by a research program, which aims at a novel holistic, problem-driven approach to combine existing methods on the individual scales to recursive scale-bridging workflows and (iii) by training doctoral researchers, who are enabled to apply scale-bridging concepts and technical skills needed for such a problem-driven approach.

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Excellence cluster 3DMM2O

We are proud to be part of the the new excellence cluster 3D Matter Made to Order (3DMM2O)!

 
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Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

The viability of a multiscale simulation approach to rationally design organic semiconductors with improved electron mobility is demonstrated. Novel materials with tailored electronic properties are designed for which an improvement of the electron mobility by three orders of magnitude is predicted and experimentally confirmed.

Adv. Mat, DOI: 10.1002/adma.201703505
 
Backcover of advanced materials
Switching the Proton Conduction in Nanoporous, Crystalline Materials by Light

Proton‐conducting molecules in the pores of metal–organic frameworks change their conductivity upon photoswitching the host framework. In work by Lars Heinke and co‐workers presented in article number 1706551, irradiation with light (green) causes trans–cis isomerization of the azobenzene components of the framework, switching the molecular interaction and the conductivity of the triazole guest molecules (center). The sample is mounted on interdigitated gold electrodes, which are used for measuring the conductivity.

Adv. Mat., DOI: 10.1002/adma.201706551
Video of charge transport in organic LED

This video illustrates the principle of OLED devices. Electrons and holes are injected at the electrodes, drift through the device and emit light when they recombine. The charge carrier movement in a real device can be simulated using the kinetic Monte-Carlo method.

Video