Fig. 2: Validation of gas transport simulations. | npj Computational Materials

Fig. 2: Validation of gas transport simulations.

From: Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning

Fig. 2

a Gas permeability parity plot, b Gas diffusivity parity plot, and c Gas solubility parity plot. Parity plots comparing the results from simulations against experiment data. Simulated gas permeability was derived using Eq. 1, using simulated gas diffusivity and solubility as inputs. The red lines represent trends in predicted data, while the black lines depict the parity lines of optimal fit. The error bars for all plots are represented in standard deviations. Error propagation techniques were employed to calculate the error bars for gas permeability. While some overestimation is expected across all cases, a qualitative correlation is demonstrated.

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