News & Events
Department Events

Events

  • 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

    more less

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

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Tierney Acott    tierney.acott@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    11

    EES Seminar- Reimagining Water Treatment Through Advanced Material and Chemical Approaches: Multifunctional, Self-Assembling Membranes and Novel PFAS Treatment Processes- John Fortner

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 11, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    16

    SPREE Seminar- Ahmed Elbana

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, October 16, 2024 at 11:00 AM - 12:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    18

    EES Seminar- Satish Myneni

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 18, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    19

    CEE Fall Career Fair

    McCormick - Civil and Environmental Engineering (CEE)

    10:00 AM Louis Room, Norris University Center

    EVENT DETAILS

    TIME Saturday, October 19, 2024 at 10:00 AM - 1:00 PM

    LOCATION Louis Room, Norris University Center    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Oct
    25

    EES Seminar- Sublethal Bacterial Stress Exerted by Engineered Nanomaterials (ENMs) at Very Low Doses: Effects of Environmental Conditions- Shushan Wu

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, October 25, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    1

    EES Seminar- Environmental Engineers Are the Circular Carbon Engineers- Jason Ren

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, November 1, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    8

    EES Seminar- Microbial Community Engineering for Clean Water, Bioenergy Generation, and Resource Recovery- George Wells

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, November 8, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    13

    Osterberg Lecture- Angelo Amorosi

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM A230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, November 13, 2024 at 11:00 AM - 12:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Nov
    15

    EES Seminar- Unraveling the Role of Biological and Mineral Catalysts in Natures Towards Innovating Sustainable Solutions- Ludmilla Aristilde

    McCormick - Civil and Environmental Engineering (CEE)

    2:00 PM A230, Technological Institute

    EVENT DETAILS

    TIME Friday, November 15, 2024 at 2:00 PM - 3:00 PM

    LOCATION A230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)

  • Dec
    4

    SPREE Seminar- Doug Jerolmack

    McCormick - Civil and Environmental Engineering (CEE)

    11:00 AM 230, Technological Institute

    EVENT DETAILS

    TIME Wednesday, December 4, 2024 at 11:00 AM - 12:00 PM

    LOCATION 230, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Andrew Liguori    andrew.liguori@northwestern.edu EMAIL

    CALENDAR McCormick - Civil and Environmental Engineering (CEE)