Cemff: A force field database for cementitious materials including validations, applications and opportunities. (December 2017)

• Record Type: Journal Article
• Authors: Mishra, Ratan K.; Mohamed, Aslam Kunhi; Geissbühler, David; Manzano, Hegoi; Jamil, Tariq; Shahsavari, Rouzbeh; Kalinichev, Andrey G.; Galmarini, Sandra; Tao, Lei; Heinz, Hendrik; Pellenq, Roland; van Duin, Adri C.T.; Parker, Stephen C.; Flatt, Robert J.; Bowen, Paul
• Is Part Of: Cement and concrete research. Volume 102(2017)
• Page Start: 68
• Page End: 89
• Publication Date: 2017-12
• Subjects: Cement force field database (cemff) -- Force field (FF) -- Parameterizations -- Molecular simulation -- Nanoscale mechanisms; Cement -- Periodicals; Cement -- Research -- Periodicals; Concrete -- Periodicals; Concrete -- Research -- Periodicals; Ciment -- Périodiques; Béton -- Périodiques; Cement; Concrete; Periodicals; 620.135
• DOI: 10.1016/j.cemconres.2017.09.003
• Languages: English
• ISSNs: 0008-8846

Abstract

Abstract: This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3 S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in performance optimization. Many force fields have been developed, such as Born–Mayer–Huggins, InterfaceFF (IFF), ClayFF, CSH-FF, CementFF, GULP, ReaxFF, and UFF. The benefits and limitations of these approaches are discussed and a database is introduced, accessible via a web-link (http://cemff.epfl.ch ). The database provides information on the different force fields, energy expressions, and model validations using systematic comparisons of computed data with benchmarks from experiment and from ab-initio calculations. The cemff database aims at helping researchers to evaluate and choose suitable potentials for specific systems. New force fields can be added to the database. Highlights: Development of cemff database to improve the accuracy of atomistic simulations and guide in performance optimization of cementitious systems. Concepts and atomistic force field parameterizations of cementitious minerals. Atomistic model validations and comparison between the computed data and benchmarks (experimental or ab-initio). Different force fields (ClayFF, IFF, CementFF, ReaxFF and C-S-H FF) are compared. The benefits and limitations of these approaches are discussed. Relationships between structure, properties, and applications are discussed.