(39d) How a Quantum Computer Could Solve a Microkinetic Model

Most advances in quantum computing applied to physical chemistry revolve around solving the Schrödinger equation for atoms and molecules. Little attention has been paid to using quantum computers for solving chemical kinetics problems. Microkinetic models, a widespread approach to solving chemical kinetics problems, are a communicating channel between the molecular mechanism of a reaction and the reactor behavior. Microkinetic models often take the form of a set of nonlinear, coupled ordinary differential equations and/or Bayesian updates. In this oral presentation, a CO oxidation microkinetic model is set up for a quantum circuit. Current limitations in executing the quantum circuit to obtain the solution will be discussed.¹

1. Walker, E. A.; Pallathadka, S. A., How a Quantum Computer Could Solve a Microkinetic Model. J. Phys. Chem. Lett. 2021, 12, 592-597.

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