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Bismuth is one of the most difficult impurities to remove in mining concentrates and low concentrations generate problems in silver and copper refineries. Therefore, financial penalties are established when concentrations exceed 0.05%. Some researchers had used arsenic to remove bismuth with results of up to 52% of extraction. Unfortunately, this mechanism is not yet fully understood. The objective of this research was to obtain the solubility parameters of amorphous mineral compounds, including bismuth-based compounds, through computational simulation using molecular dynamics. The composition of the mineral sample was determined by X-ray diffraction and the crystalline species were obtained and modeled using Materials Studio software. The nanostructures were optimized by an energy minimization methodology using the Broyden-Fletcher-Goldfarb-Shanno algorithm and were validated using the figure of merit equation and density. Simulations were performed using the Universal Force Field at constant pressure and temperature. The results of the minerals identified in the sample were compared with arsenic trioxide, indicating miscibility between As2O3 and Bi2O3, possible miscibility with 10 other minerals, and immiscibility with the rest. The results indicate that As2O3 can be successfully used for the removal of Bi2O3 without a negative effect on the recovery of other minerals of higher commercial value.