Reactive force fields for modeling oxidative degradation of organic matter in geological formations.

ABSTRACT: In an attempt to better explore organic matter reaction and properties, at depth, to oxidative fluid additives, we have developed a new ReaxFF potential to model and describe the oxidative decompositions of aliphatic and aromatic hydrocarbons in the presence of the oxychlorine ClO _n ^- oxidizers. By carefully adjusting the new H/C/O/Cl parameters, we show that the potential energies in both training and validation sets correlate well with calculated density functional theory (DFT) energies. Our parametrization yields a reliable empirical reactive force field with an RMS error of ∼1.57 eV, corresponding to a 1.70% average error. At this accuracy level, the reactive force field provides a reliable atomic-level picture of thermodynamically favorable reaction pathwa

SUBMITTER: Hur J 

PROVIDER: S-EPMC9040638 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature