Ab initio parameterization and testing of He and Ne effective potentials in silica

Abstract The article is devoted to the development and testing of He and Ne effective potentials designed for molecular simulation of He and Ne solubility and migration in silicate matrices. The H12Si12O30 cage structure, also known as a double-six ring (D6R), was used for ab initio parameterization. Ab initio calculations of the interaction energy between guest He and Ne atoms and the host were performed using the DLPNO CCSD(T) method, which enables correct calculations of the dispersion forces that play an important role in the interaction between dissolved noble gas atoms and the silicate matrix. The physical meaning of effective potentials as well as convergence and uniqueness of the obtained solutions are discussed. The solubility of He and Ne in silica glass over a wide temperature range (260–1500 K) has been calculated to test the effective potentials. The calculated values are in good agreement with the experimental data reported in the literature.