Fluorine and other halides commonly exist in nuclear waste forms, and due to their volatile nature, halide retention poses an issue affecting waste loading during vitrification. The compositional effect on fluorine incorporation in aluminosilicate glasses is investigated through molecular dynamics simulations. Oxygen and fluorine coordination numbers around glass former and modifier cations, bond angle distributions, and medium range structure features such as Q_n distributions, ring size distributions and neutron diffraction structure factors were calculated. It was found that fluorine has higher preference to bond to Ca²⁺ than to Na⁺, both in the melt and the glass, and there is no Si-F bond formation in the glass but they do exist in the melt. Consequently, CaO for Na₂O substitution can be an effective way to help fluorine retention without significantly changing the glass chemistry. These results thus provide insights on fluorine incorporation in the aluminosilicate nuclear waste glasses and the strategy on how to improve fluorine retention both in the glass and the melt.

氟和其他卤化物通常以核废料形式存在，由于其挥发性，卤化物的保留会造成影响玻璃化过程中废物负荷的问题。通过分子动力学模拟研究了铝硅酸盐玻璃中氟掺入的组成效应。计算了玻璃形成剂和改性剂阳离子周围的氧和氟配位数，键角分布以及中等范围的结构特征，例如Q _n分布，环尺寸分布和中子衍射结构因子。结果发现，氟对Ca ^2+的键合优先于对Na ^+的键合。，在熔体和玻璃中都没有，并且在玻璃中没有形成Si-F键，但它们确实存在于熔体中。因此，用CaO替代Na ₂ O可能是一种有效的方法来帮助保留氟，而不会显着改变玻璃的化学性质。因此，这些结果提供了关于铝硅酸盐核废玻璃中氟掺入的见解，以及如何改善玻璃和熔体中氟保留的策略。