The Accuracy of Semi-Empirical Quantum Chemistry Methods on Soot Formation Simulation.

ABSTRACT: Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-throughput calculations. Semi-empirical (SE) quantum chemistry methods are optional choices for balancing computational costs. In this work, we validated the performances of several widely used SE methods in the description of soot formation. Our benchmark study focuses on, but is not limited to, the validation of the performances of SE methods on reactive and non-reactive MD trajectory calculations. We also examined the accuracy of SE methods of predicting soot precursor structures and energy profiles along intrinsic reaction coordinate(s) (IRC)

SUBMITTER: Cong Y 

PROVIDER: S-EPMC9657144 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature