Fig. 1: Simulation data generation and validation. | npj Computational Materials

Fig. 1: Simulation data generation and validation.

From: Polymer design for solvent separations by integrating simulations, experiments and known physics via machine learning

Fig. 1

a The simulation protocol is used to calculate the diffusivity of solvents within polymers. b A snapshot of a system used to measure polymer-solvent diffusivity. The diffusion of toluene molecules (colored) within polystyrene (grey) is observed through mean square displacement analysis. c Correlation between simulated and experimental diffusivity data:62,63,64,65,66,67,68,69,70,71,72,73,74,75 The dashed black line represents the parity lines of optimal fit. The error bars represent the standard deviations obtained from diffusivity simulations.

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