[G] 計算科学

15:50 〜 16:05

[178] Oxygen speciation and cation coordination in aluminosilicate glasses from molecular dynamics simulations

○ZHIJIE QIU¹, Miyuki Hayashi¹, Takashi Watanabe¹ (1. Institute of Science Tokyo)

キーワード：

Molecular dynamics、Tricluster oxygen、Charge compensation

Charge compensation in aluminosilicate glasses remains debated. Beyond modifier cations balancing AlO4- units, minor species such as tricluster oxygen (TBO) and AlO5 may contribute. Molecular dynamics quantifies TBO and AlO5 and links them to composition-dependent anomalies.