A ReaxFF Potential for Modeling Organic Matter Degradation with Oxybromine Oxidants
Jaewoong Hur,
Younane N. Abousleiman,
Katherine L. Hull
et al.
Abstract:Oxidation of organic matter with oxybromine oxidants is ushering in a new era of enhanced hydrocarbon recovery. While these potent reagents are being tested in laboratory and field experiments, there is a pressing demand to delineate the molecular processes governing oxidation reactions at geological depth. Here, we parameterize a ReaxFF potential to model the oxidative decompositions of aliphatic and aromatic hydrocarbons in the presence of water‐NaBr solutions that contain oxybromine (BrOn)‐ oxidizers. Our p… Show more
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