[3H11-13] Development and Application of Simulation Method

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

[3H12] Theoretical Analysis of Formation Reaction of Main Component Na-P type Zeolite in Geopolymer Crystalline Phase

*Yukari Okada¹, Nobuyuki Sekine¹, Hisashi Mikami¹, Tianlong Jiang¹ (1. Fuji Electric)

Keywords:

geopolymer,quantum chemical calculation,zeolite,waste treatment,equilibrium constant

Geopolymers are expected as solidifying materials for radioactive waste disposal, yet there are many unknown factors concerning long-term safety and reaction mechanisms. This study conducts a theoretical analysis using quantum chemical calculations, particularly reporting on the molecular structure analysis and reaction mechanism pertaining to the Na-P type zeolite crystalline phase formed within the geopolymer.