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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)

  • Oct
    6

    EES Seminar Series- Matthew Reid

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 6, 2023 at 2:00 PM - 3:00 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)

  • Oct
    13

    EES Seminar Series- Cesar Torres

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 13, 2023 at 2:00 PM - 3:00 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)

  • Oct
    14

    CEE Fall Career Fair

    McCormick - Civil and Environmental Engineering (CEE)

    10:00 AM Louis Room, Norris University Center

    EVENT DETAILS

    TIME Saturday, October 14, 2023 at 10:00 AM - 1:00 PM

    LOCATION Louis Room, Norris University Center    map it

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    18

    SPREE Seminar Series- Xinyan Yang

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, October 18, 2023 at 11:00 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)

  • Oct
    20

    Application for degree due to The Graduate School to receive a degree in Fall Quarter

    University Academic Calendar

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    EVENT DETAILS

    TIME Friday, October 20, 2023

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

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  • Oct
    20

    EES Seminar Series- Aaron Thompson

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 20, 2023 at 2:00 PM - 3:00 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)

  • Oct
    25

    SPREE Seminar Series- Frederico Pisano

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, October 25, 2023 at 11:00 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)

  • Oct
    27

    EES Seminar Series- Caitlin Proctor

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 27, 2023 at 2:00 PM - 3:00 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)

  • Nov
    1

    SPREE Seminar Series- Alessandro Rotta Loria

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, November 1, 2023 at 11:00 AM - 12:00 PM

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    3

    EES Seminar Series- Edwin Saavedra Cifuente

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, November 3, 2023 at 2:00 PM - 3:00 PM

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    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    6

    Pre-registration for Winter Quarter begins

    University Academic Calendar

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    EVENT DETAILS

    TIME Monday, November 6, 2023

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

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  • Nov
    8

    SPREE Seminar Series- Robert Viesca

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, November 8, 2023 at 11:00 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)

  • Nov
    10

    EES Seminar Series- Maclolm MacIver

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, November 10, 2023 at 2:00 PM - 3:00 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)

  • Nov
    13

    Registration for Winter 2024 begins

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    EVENT DETAILS

    TIME Monday, November 13, 2023

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

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  • Nov
    15

    SPREE Seminar Series- Ming Yang

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, November 15, 2023 at 11:00 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)

  • Nov
    22

    Thanksgiving vacation begins 6:00 pm

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    EVENT DETAILS

    TIME Wednesday, November 22, 2023

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

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  • Nov
    27

    Fall classes resume

    University Academic Calendar

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    EVENT DETAILS

    TIME Monday, November 27, 2023

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  • Nov
    30

    Osterberg Lecture- Dr. David Frost

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Thursday, November 30, 2023 at 2:00 PM - 3:00 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)

  • Dec
    1

    EES Seminar Series- Sarah Janssen

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, December 1, 2023 at 2:00 PM - 3:00 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)

  • Dec
    2

    Fall Classes End

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    EVENT DETAILS

    TIME Saturday, December 2, 2023

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