A novel computational methodology to design solar radiation absorbing glass

The utility of glass as a solar radiation-absorbing material (RAM) has been explored in recent decades for different applications in the construction, manufacturing, automotive, and energy sectors. Windshields used in automotive are now frequently evaluated and designed with RAM characteristics; however, they often suffer from cost-effectiveness. Modifying regular multinuclear silicate glass with cheaper materials that absorb non-visible solar radiation while maintaining transparency to visible solar radiation is necessary. In this research work, a novel computational methodology/pipeline for complete molecular modeling of solar radiation-absorbing glass is developed. This methodology uses ADF_2019.304 for detailed molecular dynamic (MD) and quantum mechanical Density Functional Theoretical (DFT) studies on five multinuclear silicate glass models created by a melt and quench approach, followed by atomic/molecular level investigation. Subsequently, various chemical and thermodynamic properties of all five glasses (SiO₂, Na₂OSiO₂, CaOSiO₂, Al₂O₃SiO₂, and CaOAl₂O₃SiO₂) were transferred to a fluid solver for temperature and solar radiations (absorption and emission) calculations. The analysis predicts that calcium-alumino-silicate and alumino-silicate glass does not show an increase in mean static temperature upon the absorption of solar radiation and that the radiation absorption–emission difference remains the same. The results indicated that this method is significant and can be used for many material studies in the future.