A new method for integrated ionic liquid (IL) and absorption process design is proposed where a rigorous rate-based process model is used to incorporate absorption thermodynamics and kinetics. Different types of models including group contribution models and thermodynamic models are employed to predict the process-relevant physical, kinetic, and thermodynamic (gas solubility) properties of ILs. Combining the property models with process models, the integrated IL and process design problem is formulated as an MINLP optimization problem. Unfortunately, due to the model complexity, the problem is prone to convergence failure. To lower the computational difficulty, tractable surrogate models are used to replace the complex thermodynamic models while maintaining the prediction accuracy. This provides an opportunity to find the global optimum for the integrated design problem. A pre-combustion carbon capture case study is provided to demonstrate the applicability of the method. The obtained global optimum saves 14.8% cost compared to the Selexol process.

For the ionic liquid (IL)-solute systems of broad interest, a deep neural network based recommender system (RS) for predicting the infinite dilution activity coefficient (γ∞) is proposed and applied for a large extension of the UNIFAC model. In the RS, neural network entity embeddings are employed for mapping each IL and solute and neural collaborative filtering is utilized to handle the nonlinearities of IL-solute interactions. A comprehensive experimental γ∞ database covering 215 ILs and 112 solutes (totally 41,553 data points) is established for training the RS, where the cross-validation and test are performed based on a rigorous dataset split by IL-solute combinations. The obtained RS shows superior performance than the state-of-the-art γ∞ models and is thus taken to complete the solute-in-IL γ∞ matrix. Based on the completed γ∞ database, a large extension of the UNIFAC-IL model is finally presented, filling all the parameters between involved groups.