Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF

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