• Corpus ID: 88522277

Ultra-Fast Reactive Transport Simulations When Chemical Reactions Meet Machine Learning: Chemical Equilibrium

@article{Leal2017UltraFastRT,
  title={Ultra-Fast Reactive Transport Simulations When Chemical Reactions Meet Machine Learning: Chemical Equilibrium},
  author={Allan M. M. Leal and Dmitrii A. Kulik and Martin O. Saar},
  journal={arXiv: Optimization and Control},
  year={2017}
}
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… 

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