EPFL scientists, along with ETH Zurich, UB Bath, MIT, RU Houston, UPV/EHU Spain, Mines Nantes, CU Boulder, and Penn State, collaborated and developed a new database of molecular dynamics models called cemff.
The database mimics the properties of cement across all its variants and is likely to calibrate concrete components and reduce emissions in its manufacturing process.
Scientists developed this cemff database especially for cement force fields to create greener concrete. Cement force fields are the parameters that include the intrinsic energy of the atoms in a simulation system. They are generally used to measure how atoms interact individually and collectively with their neighbors, giving the material its properties.
The use of precise atomistic power-field models enables computer simulations of different types of inorganic minerals, as shown by bonds. Significantly, it helps scientists map many types of force fields to enable reliable simulations and predictions for purpose-built cement formulations.
The database cemff is intentionally designed to strengthen industry design and develop more durable construction materials that reduce carbon dioxide emissions.
During the study, simulations of force field models show how the component molecules in cement interact with one another. These microscopic interactions determine how well concrete performs in real-world applications.
Robert Flatt, Professor of Civil, Environmental and Geomatic Engineering at ETH Zurich, said, “The publication of this common database represents a milestone for the field that will greatly increase the impact of molecular modeling in the development of new and greener concrete.”
According to scientists, this will allow for fine-tuning the material to perform at its best for decades and in the most environmentally conscious way.
Project led by Ratan Mishra said, “Molecular modeling still requires multiple trade-offs. The typical example is time versus accuracy. More importantly, it is essential to recognize what specific models are good at and what they may be challenged with.”
Concrete could turn into an effective carbon sink using new additives
Cement production, a significant source of atmospheric carbon dioxide, causes almost 60 percent of carbon dioxide emissions. To reduce the carbon footprint, manufacturers often supplement the mix with clays, waste materials like fly ash, and recycled materials.
Paul Bowen, initiator of the project, said, “These all influence the mechanical characteristics and resilience of the product. Thus, there is a need for simulations at the nano scale that let manufacturers test mixes for strength and durability even before making real cement.”
“I hope the open format and international base of the cemff database will encourage both the modeling and experimental community to create solid benchmarks to help understand and predict more accurately the properties of the most-used material on Earth and help us build a more sustainable future.”
