cemff is a database of force fields aimed at improving accuracy of atomistic simulations of cementitious systems.
In recent years, atomistic simulation techniques like classical molecular simulations, density functional theory and energy minimization have been applied to cementitious materials. These methods have been helpful for the scientific community to get a better in-depth understanding along with complimenting and aiding in the interpretation of experimental results. EPFL scientists in collaboration with ETH Zurich, UB Bath, MIT, RU Houston, UPV/EHU Spain, Mines Nantes, CU Boulder and Penn State have developed this online force field database within the nanocem framework. This provides comparative information about different force fields for classical atomistic simulations including details on force field parameterization, model validations and comparison between the computed data and chosen benchmarks (experimental or ab-initio).
cemff: A force field database for cementitious materials including validations, applications and opportunities, Ratan K. Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Sandra Galmarini, Lei Tao, Hendrik Heinz, Roland Pellenq, Adri C.T. van Duin, Stephen C. Parker, Robert J. Flatt, Paul Bowen