Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF. (April 2022)

• Record Type: Journal Article
• Authors: Valavi, Masood; Casar, Ziga; Kunhi Mohamed, Aslam; Bowen, Paul; Galmarini, Sandra
• Is Part Of: Cement and concrete research. Volume 154(2022)
• Publication Date: 2022-04
• Subjects: Cement force field -- Molecular simulation -- Force field (FF) -- Cementitious systems -- Molecular dynamics; Cement -- Periodicals; Cement -- Research -- Periodicals; Concrete -- Periodicals; Concrete -- Research -- Periodicals; Ciment -- Périodiques; Béton -- Périodiques; Cement; Concrete; Periodicals; 620.135
• DOI: 10.1016/j.cemconres.2022.106712
• Languages: English
• ISSNs: 0008-8846

Abstract

Abstract: A force field suite, ERICA FF has been developed for the simulation of cementitious systems. It has been validated for structural, energetic and mechanical properties. It covers the species Ca, OH, sulfate, water, Si, Al, Na, K and Cl. We have simulated structural properties of 19 cementitious systems. Results show that all errors are acceptable with less than 6% on length parameters and 5 degrees on angles. Furthermore, we have validated the suite with the simulation of 16 reaction enthalpies, again with reliable results. Also, hydration enthalpies of ions of interest for transport properties using the flexible SPC/Fw water model have been evaluated. Good correspondence between experiment and simulation, for the mechanical properties of several systems were found; namely, lime, portlandite, quartz, tricalcium silicate, and tobermorite. The results obtained show that the ERICA FF suite demonstrates a very good all-round performance for simulation of cementitious systems.