Database clarifies bottom-up design of cement

An international team of researchers from EPFL, ETHZ and Rice University in Houston creates a database tool for the design of cement, a component of concrete, the most-used construction material in the world and a significant source of atmospheric carbon dioxide. The database contains validated atomistic models for molecular modeling that could help fine-tune cement and curtail emissions. This could make cement manufacture greener and more efficient. The database is called  cemff , for Cement Force Fields. It gathers methods for simulating force-field parameters for the various types of inorganic minerals present in cement, which is used to bind concrete, the most-used construction material in the world. In this case, the force field is the collection of parameters scientists use to build computer models of atomic interactions. These parameters include the intrinsic energy of the atoms in a simulation system. They are used to calculate how atoms interacts individually and collectively with their neighbors to give the material its properties. Cemff allows academic and industrial researchers to draw upon many types of force fields to make accurate simulations and predictions of purpose-built cement formulations. Fifteen scientists at 11 institutions worked on the project led by  Paul Bowen of EPFL,  Ratan Mishra of ETHZ and Rouzbeh Shahsavari of Rice. Details appear in the Elsevier journal Cement and Concrete Research .