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 DLPNOCCSD(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.

本文致力于氦和氖有效电势的开发和测试，旨在对氦和氖在硅酸盐基质中的溶解度和迁移进行分子模拟。H ₁₂ Si ₁₂ O ₃₀笼状结构（也称为双六环（D6R））用于从头算起。使用DLPNO对来宾He和Ne原子与主体之间的相互作用能进行从头算计算CCSD（T）方法，可以正确计算分散力，该分散力在溶解的稀有气体原子与硅酸盐基质之间的相互作用中起着重要作用。讨论了有效电位的物理含义以及所获得解决方案的收敛性和唯一性。已经计算出He和Ne在很宽的温度范围（260–1500 K）中在石英玻璃中的溶解度，以测试有效电势。计算值与文献报道的实验数据高度吻合。