Development of a ReaxFF Reactive Force Field for Ettringite and 2 Study of its Mechanical Failure Modes from Reactive Dynamics

2 Study of its Mechanical Failure Modes from Reactive Dynamics 3 Simulations 4 Lianchi Liu,† Andres Jaramillo-Botero,*,‡ William A. Goddard, III,*,‡ and Huai Sun† 5 †Computational Chemistry Group, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 800 Dongchuan 6 Road, Min Hang, Shanghai 200240, China 7 ‡Materials and Process Simulation Center (MC 139-74), Chemistry and Chemical Engineering Division, California Institute of 8 Technology, 1200 East California Boulevard, Pasadena, California 91125, United States