Year of Graduation
Atomistic Computer Simulation of the Structure and Dynamics of Сl- and SO42- Ions in the Interlaminar Space and on the Surface of the Hydrated Cement Phase AFt (Ettringite, Ca6[Al(OH)6]2[SO4]3·26H2O) with Regard to a New Modification of the Force Field ClayFF
Mathematical Methods of Modelling and Computer Technologies
This research is devoted a simulation of the system ettringite - an aqueous solution of NaCl/Na2SO4 by classical molecular dynamics. Ettringite is one of the products of hydration of Portland cement and belongs to the AFt-phase. The importance of modeling and research of ettringinge is that it is a source of sulphate corrosion of cement concrete, which in turn affects the durability of products and structures made of cement concrete. Modeling by classical molecular dynamics will allow to more deeply understand and better predict the properties of this system. The aim of the work was to use the ClayFF force field with a modification to model the ettringite system - an aqueous solution of NaCl/Na2SO4 and to compare the modified version of the ClayFF force field with the original version of the ClayFF force field. The ClayFF force field is modified by fixing a flat angle in the metal atom and hydroxyl bonds (M-O-H).