Variational quantum algorithm for anion exchange across electrolyzer membrane

We present a variational quantum algorithm that solves the one-dimensional diffusion problem with a space-dependent diffusion constant D(x). This problem is relevant for the exchange of hydroxide ions across a multi-layer membrane in an alkaline electrolyzer. We use 16 to 64 grid points across the membrane, resulting from n=4 to 6 data qubits for the ideal quantum simulations that are based on the Qiskit software. For these qubit numbers, the depth of the parametric quantum circuit has been chosen to ensure sufficient expressibility. The state preparation requires particular attention since the diffusivity D is piecewise constant in the different layers with discontinuities at the interface. Furthermore, we compare different classical optimization schemes with respect to their convergence in the VQA method. We demonstrate the applicability of the quantum algorithm to a problem with non-trivial boundary conditions and jump conditions of the diffusion constant and outline possible extensions of the proof-of-concept application case of quantum computing.