Abstract:This article presents a new reactive potential in the ReaxFF formalism. It aims to include the chlorine element, and opens up the fields of use of ReaxFF to the whole class of organochloride compounds including conjugated or aromatic groups. Numerous compounds in this family raise global awareness due to their environmental impact, and such a reactive potential will help investigate their degradation pathways. The new force field belongs to the aqueous branch. The force field parameters were fitted against hig… Show more
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