Prof. Dr. Michael Engel
Institute for Multiscale Simulation

Prof. Dr. Michael Engel
Institute for Multiscale Simulation

Using computer simulations, data analysis, and machine learning, we study how complex materials self-organize at the atomic, nanoscale, and colloidal levels, with the goal of understanding and deliberately designing new functional materials.

  • Self-Organized Colloidal Assemblies in Confined Spaces: Formation Mechanism, Internal Structure, and Resulting Optical Properties


    (Third Party Funds Single)
    Project leader: ,
    Term: 1. March 2026 - 28. February 2029
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    Abstract
    Spontaneous organization of matter is a remarkable natural process, observed across length scales, from the crystalline architectures of minerals via nanostructured features within biological materials to the complex hierarchical organization of tissues. Understanding the interplay between individual nanoscale building blocks and the emergent structures they self-organize into is of general importance for resolving fundamental processes of structure formation. In addition, self-assembled materials find technological applications as photonic materials exhibiting structural color, phononic crystals to control acoustic properties or heat conduction, or as nanoporous materials to tailor adsorption or catalytic processes. This research proposal focuses on structure formation by colloidal self-assembly in confining elements, especially within spherical emulsion droplets – mimicking, e.g. the formation of minerals, such as framboidal pyrite. In the first funding period, we established thermodynamic and kinetic frameworks for the self-organization of colloidal particles into clusters with unique symmetries and surface geometries, notably icosahedral and decahedral. These configurations demonstrate enhanced thermodynamic stability and are influenced by factors like confinement shape and constituent particle volume fraction. Building on these findings, we propose three strategies for the second funding period to direct colloidal cluster formation actively. First, we aim to tailor the confinement interface to control cluster symmetry, hypothesizing that interface shape alterations can steer the assembly towards specific crystal structures. Second, we plan to exploit thermodynamic principles to manage the order and structure, directing defects within clusters to minimize free energy loss. Third, we intend to manipulate the kinetic formation pathway to guide the structural organization, leveraging an understanding of phase transition processes to preferentially form certain cluster symmetries. Following these strategies will not only provide tools for the self-assembly of complex materials but generate a fundamental understanding of structure formation in confinement. Building on our successful collaboration in the first funding period, we will pursue these goals by close interconnection between experimental observations and event-driven molecular dynamics simulations.


  • NSF-DFG MISSION: Elucidating the dynamics of nanocrystal formation and transformation using multimodal in-situ electron microscopy


    (Third Party Funds Single)
    Project leader:
    Term: 1. July 2025 - 30. June 2028
    Funding source: DFG-Einzelförderung / Sachbeihilfe (EIN-SBH)
    Abstract
    Advanced electron microscopy and comprehensive computer simulations allow for the in-depth analysis and prediction of intricate nanostructures in situ and operando. A focal point is material interfaces, where chemical reactions and phase changes occur. Dominated by these interfaces, nanocrystals (NCs) have applications spanning medicine, electronics, and energy, offering heightened efficiency and performance. Although numerous reproducible NC synthesis methods exist, many were developed through trial and error. The exact nucleation mechanism and NC shape evolution remain unclear. NC dissolution also provides insights into corrosion and material degradation. Investigating NC formation and dissolution is complex due to the rapid yet sporadic nucleation process and the data limitations from two-dimensional interfaces compared to three-dimensional structures. Advanced electron microscopy bridges some information gaps but combining it with computer simulations is essential for a holistic understanding. We propose to utilize multimodal and multi-dimensional in-situ electron microscopy combined with multiscale computer simulations to delve into the atomic processes and kinetic pathways of NC formation and transformation under system-realistic and application-relevant conditions. Our proposal comprises two Specific Aims. In Aim 1, we will i) probe symmetry breaking during kinetically controlled synthesis of anisotropic non-precious-metal NCs, analyzing reaction intermediates; ii) initiate in-situ electrochemically-controlled seed-mediated reduction, observing structural evolution; iii) detail kinetic pathways for both seedless and seeded NC growth via multiscale simulations. In Aim 2, our approach is to i) examine dynamic alterations in the composition, shape, and crystalline phase of precision-crafted NC electrocatalysts using in-situ electron microscopy and ii) employ simulations to grasp the structural dynamics and deactivation processes of NC catalysts. Our goal is to offer atomic-level perspectives on the kinetic restructuring of individual NCs. These insights will be crucial for designing NCs with enhanced properties and stability.


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