The leaching of bisphenol A (BPA) from polycarbonate (PC) has raised environmental and health concerns. Here, we designed molecular dynamics simulations to investigate molecular mechanisms underlying the migration of BPA from PC into different food simulants. The simulation results illustrated that BPA molecules are much easier to migrate into ethanol solution than water and palmitic acid. The investigation of nanostructure, solubility and diffusivity demonstrated that the leaching of BPA happens only when the solvent possesses small molecular size and good solubility to PC and BPA. These results expand our knowledge of migration of small molecules in polymer matrices.

从聚碳酸酯（PC）中浸出双酚A（BPA）引起了环境和健康问题。在这里，我们设计了分子动力学模拟，以研究BPA从PC迁移到不同食品模拟物中的分子机理。仿真结果表明，BPA分子比水和棕榈酸更容易迁移到乙醇溶液中。对纳米结构，溶解度和扩散度的研究表明，只有当溶剂具有较小的分子大小和对PC和BPA良好的溶解度时，才会发生BPA的浸出。这些结果扩展了我们对小分子在聚合物基质中迁移的认识。