[G] Computational Science

3:50 PM - 4:05 PM JST(6:50 AM - 7:05 AM UTC)

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

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

Keywords:

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.