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

Abstract

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… (More)

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@inproceedings{Liu2012DevelopmentOA, title={Development of a ReaxFF Reactive Force Field for Ettringite and 2 Study of its Mechanical Failure Modes from Reactive Dynamics}, author={Lianchi Liu and Andr{\'e}s Jaramillo-Botero and William A. Goddard and Huai Sun}, year={2012} }