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  • May
    25

    TAM Seminar: Hendrick Heinz

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    Title: Simulation of Nanomaterials and Composites from Atoms to Micrometers in Chemical Accuracy: Models, Examples, and Applications

    Abstract :

    The development of functional materials continues to rely on extensive trial-and-error studies Rational understanding and design by simulation and machine learning have become increasingly feasible due to more accurate models, data, and affordable computing resources. This talk focuses on advanced simulation techniques with the INTERFACE force field (IFF) in combination with DFT and experiments to understand molecular recognition and assembly of metal, mineral, and polymer nanostructures for functional materials at the scale from atoms to 1000 nanometers. We will describe suitable representations for chemical bonding, surface chemistry, and electrolyte composition along with validation against experimental data that enable surprising improvements of 10 to 100 times in prediction accuracy relative to earlier simulations. Some use cases include mineral surfaces and interactions with organic compounds, implications on nanocrystal growth and morphology, and revealing rules of molecular recognition and self-assembly in the 4D spatial and temporal resolution that are difficult to obtain from experiments. Specifically, we will explain the adsorption and assembly of peptides and macromolecules on metallic, 2D, and oxide/hydroxide nanostructures, as well as solid-electrolyte processes in Pt-based electrocatalysts in fuel cells that helped design the highest activity in the oxygen reduction reaction (ORR) known to-date. We will also showcase reactive simulations that involve simple extensions of IFF with Morse potentials to facilitate bond breaking and enable highly accurate simulations of stress-strain properties of materials up to failure. We illustrate predictions of mechanical properties of CNT bundles and carbon fiber cross-sections with various morphologies and defect levels using high-throughput molecular dynamics simulations and machine learning methods. 10 to 1000 times faster predictions of strength and modulus in 5% to 10% accuracy are feasible, and we will explain suitable descriptors and ML protocols, including graph neural networks with spatial features, multilayer perceptron (MLP), gradient-boosted trees, and causal discovery techniques. Recommendations for data sets and scalability to other materials systems will be made.

    Biography

    Hendrik Heinz received his Ph.D. degree from ETH Zurich and carried out postdoctoral work at the Air Force Research Laboratory. He is a Professor of Chemical Engineering, Biological Engineering, and Materials Science at the University of Colorado at Boulder, a Fellow of the Royal Society of Chemistry and of the International Association of Advanced Materials. His research focuses on the simulation of biomaterials and nanomaterials from atoms to the microscale, including data science methods. He leads the development of the Interface force field and surface models for the simulation of compounds across the periodic table in high accuracy, including minerals, alloys, 2D materials, proteins, and polymers. He received the Special Creativity and Careers Awards from

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    TIME Thursday, May 25, 2023 at 11:00 AM - 12:00 PM

    LOCATION A230, Technological Institute    map it

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    CONTACT Tierney Acott    tierney.acott@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Jun
    17

    Summer Classes Begin. Summer Change of Registration (Drop/Add)/Late registration begins

    University Academic Calendar

    All Day

    EVENT DETAILS

    TIME Monday, June 17, 2024

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    CONTACT Office of the Registrar    nu-registrar@northwestern.edu EMAIL

    CALENDAR University Academic Calendar

  • Jun
    19

    Juneteenth (no classes)

    University Academic Calendar

    All Day

    EVENT DETAILS

    TIME Wednesday, June 19, 2024

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    CONTACT Office of the Registrar    nu-registrar@northwestern.edu EMAIL

    CALENDAR University Academic Calendar

  • Aug
    14

    Undergraduate Quantum Summer School

    McCormick School of Engineering and Applied Science

    All Day Ford Motor Company Engineering Design Center

    EVENT DETAILSmore info

    TIME Wednesday, August 14, 2024

    LOCATION Ford Motor Company Engineering Design Center    map it

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    CONTACT Dongyang Li    lidongyang@northwestern.edu EMAIL

    CALENDAR McCormick School of Engineering and Applied Science

  • Aug
    15

    Undergraduate Quantum Summer School

    McCormick School of Engineering and Applied Science

    All Day Ford Motor Company Engineering Design Center

    EVENT DETAILSmore info

    TIME Thursday, August 15, 2024

    LOCATION Ford Motor Company Engineering Design Center    map it

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    CONTACT Dongyang Li    lidongyang@northwestern.edu EMAIL

    CALENDAR McCormick School of Engineering and Applied Science

  • Sep
    18

    CEE Faculty Retreat

    McCormick - Civil and Environmental Engineering (CEE)

    10:00 AM 1702 Chicago Ave

    EVENT DETAILS

    TIME Wednesday, September 18, 2024 at 10:00 AM - 4:00 PM

    LOCATION 1702 Chicago Ave   

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Sep
    18

    CEE Department BBQ & Poster Session

    McCormick - Civil and Environmental Engineering (CEE)

    4:00 PM 225 Greenwood St

    EVENT DETAILS

    TIME Wednesday, September 18, 2024 at 4:00 PM - 6:00 PM

    LOCATION 225 Greenwood St   

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Sep
    20

    CEE New Student Orientation

    McCormick - Civil and Environmental Engineering (CEE)

    8:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, September 20, 2024 at 8:00 AM - 12:00 PM

    LOCATION A230, Technological Institute    map it

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Sep
    24

    Fall 2024 Classes Begin

    University Academic Calendar

    All Day

    EVENT DETAILS

    TIME Tuesday, September 24, 2024

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    CONTACT Office of the Registrar    nu-registrar@northwestern.edu EMAIL

    CALENDAR University Academic Calendar