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Publications in VIVO

Heinz, Hendrik



Research Areas research areas


research overview

  • Our research focuses on the development and application of computer simulation methods to model structures from atoms to micrometers and predict their properties. In collaboration with experimental and theoretical groups, we explain the function of various nanomaterials and biomaterials at the atomic or electronic scale, develop community modeling resources and data science/machine learning tools. Specifically, we develop the Interface force field (IFF) and a surface model database for the accurate simulation of inorganic and organic compounds, as well as complex interfaces. IFF covers many metals, oxides, 2D materials, minerals, polymers, gases, and has compatibility with other simulation platforms. Applications include catalysts for fuel cells and energy conversion, battery materials, polymer composites, biominerals, drug delivery, and building materials. We invent new methods to improve and expand models based on emerging insights into electronic structure and experimental data. We have worked with multiple companies demonstrating the use of methods and applications to materials design (e.g. Amazon, BASF, Corning, P&G, Sika AG).


  • computational materials science, biomaterials, catalysis, computational chemistry, inorganic-organic interfaces, nanocomposites, self-assembly, corrosion, soft matter


selected publications


courses taught

  • CHEN 4130 - Chemical Engineering Laboratory
    Primary Instructor - Fall 2018 / Fall 2019 / Spring 2021 / Fall 2021
    Involves planning and execution of chemical engineering experiments on mass transfer operations, separations, and chemical reactors. Interprets experimental data with theoretical principles and statistical analysis. Emphasizes communication with written memos, full reports, and oral presentations.
  • CHEN 4440 - Chemical Engineering Materials
    Primary Instructor - Spring 2018 / Spring 2020 / Spring 2021 / Spring 2022 / Spring 2023
    Introduces materials engineering, including properties of polymers, metals, ceramics, and semiconductors, especially as related to chemical engineering processes.
  • CHEN 5919 - Special Topics in CHBE
    Primary Instructor - Spring 2018
    May be repeated up to 5 total credit hours.


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