Title: Ultra-Fast Reactive Transport Simulations When Chemical Reactions Meet Machine Learning: Chemical Equilibrium,
Abstract: During reactive transport modeling, the computational cost associated with
chemical reaction calculations is often 10-100 times higher than that of
transport calculations. Most of these costs results from chemical equilibrium
calculations that are performed at least once in every mesh cell and at every
time step of the simulation. Calculating chemical equilibrium is an iterative
process, where each iteration is in general so computationally expensive that
even if every calculation converged in a single iteration, the resulting
speedup would not be significant. Thus, rather than proposing a fast-converging
numerical method for solving chemical equilibrium equations, we present a
machine learning method that enables new equilibrium states to be quickly and
accurately estimated, whenever a previous equilibrium calculation with similar
input conditions has been performed. We demonstrate the use of this smart
chemical equilibrium method in a reactive transport modeling example and show
that, even at early simulation times, the majority of all equilibrium
calculations are quickly predicted and, after some time steps, the
machine-learning-accelerated chemical solver has been fully trained to rapidly
perform all subsequent equilibrium calculations, resulting in speedups of
almost two orders of magnitude. We remark that our new on-demand machine
learning method can be applied to any case in which a massive number of
sequential/parallel evaluations of a computationally expensive function $f$
needs to be done, $y=f(x)$. We remark, that, in contrast to traditional machine
learning algorithms, our on-demand training approach does not require a
statistics-based training phase before the actual simulation of interest
commences. The introduced on-demand training scheme requires, however, the
first-order derivatives $\partial f/\partial x$ for later smart predictions.