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Chemical Engineering

Overview

The Self-Organization Processes group headed by Prof. Michael Engel conducts computational and theoretical research across the scales of atomic, nanoscale, and soft matter systems. A focus lies on self-organization and emergence, bottom-up processes by which atoms, molecules or other individual components arrange themselves into structures and patterns. The group investigates collective behavior and nonlinear dynamics, utilizes systems theory, and develops simulation algorithms that run at high-performance computing facilities. Recent activities concern the self-assembly of nanocrystals, optimization of materials properties, the advancement of particle simulation technology, and the role of building block characteristics for crystallization. Research of the group is highly interdisciplinary, leveraging tools from statistical mechanics, machine learning, and complex systems.

People

Prof. Dr. rer. nat. Michael Engel

Email: michael.engel@fau.deEmail:

Prof. Dr. Michael Engel

 

Methods and Software

The group performs simulations at the atomic scale as well as via coarse-graining methodologies. For this purpose, we utilize and contribute to the development of the open source general-purpose particle simulation toolkit HOOMD-blue. We also actively write stand-alone simulation codes and analysis tools. Particular foci lie on hybrid MD-MC simulation methods, free energy calculation by statistical sampling, automatic crystal structure solution and order parameters, anisotropic and hard particles, and interactive visualization.

Research Projects

  • Collaborative Research Center SFB 1411 “Design of Particular Products”, https://www.crc1411.research.fau.eu
  • ANR-DFG Collaboration “Aperiodic Crystals: Structure, Dynamics, and Electronic Properties”
  • DFG Project “Self-Organized Colloidal Assemblies in Confined Spaces: Formation Mechanism, Internal Structure and Resulting Optical Properties”

Selected Publications

  • Lei Chen, Alberto Leonardi, Jun Chen, Muhan Cao, Na Li, Dong Su, Qiao Zhang, Michael Engel, Xingchen Ye, Imaging the Kinetics of Anisotropic Dissolution of Bimetallic Core-Shell Nanocubes using Graphene Liquid Cells, Nature Communications 11, 3041 (2020)
  • Marco Klement, Michael Engel, Efficient Equilibration of Hard Spheres with Newtonian Event Chains, Journal of Chemical Physics 150, 174108 (2019)
  • Jocelyn T. L. Gamler, Alberto Leonardi, Hannah M. Ashberry, Nicholas N. Daanen, Yaroslav Losovyj, Raymond R. Unocic, Michael Engel, Sara E. Skrabalak, Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores, ACS Nano 13, 4008-4017 (2019)
  • Praveen K. Bommineni, Nydia Roxana Varela-Rosales, Marco Klement, Michael Engel, Complex Crystals from Size-Disperse Spheres, Physical Review Letters 122, 128005 (2019)
  • Junwei Wang, Chrameh F. Mbah, Thomas Przybilla, Benjamin Apeleo Zubiri, Erdmann Spiecker, Michael Engel, Nicolas Vogel, Magic Number Colloidal Clusters as Minimum Free Energy Structures, Nature Communications 9, 5259 (2018)
  • Alberto Leonardi, Michael Engel, Particle Shape Control via Etching of Core-Shell Nanocrystals, ACS Nano 12, 9186-9195 (2018)
  • Michael A. Boles, Michael Engel, Dmitri V. Talapin, Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials, Chemical Reviews 116, 11220-11289 (2016)