ArticleLiška, Marek Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses Liška M. / Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát. -- Summary: Simple thermodynamic model, without any adjustable parameter, and ab initio molecular dynamics (MD) were used for the structural study of binary calcium aluminate glass xCaO·(1 x)Al2O3, x = 1/3, 1/2, and 2/3. Both methods provided mutually comparable quantitative results in a reasonable agreement with the accessible experimental data and previous results of classical MD simulation. The obtained compositional trends are in agreement with the concept of the increase of Al/O coordination number (accompanied with formation of Al-triclusters) with the decreasing CaO content in the per-aluminous region. -- ISSN : 08625468. -- 2-s2.0-54249153848. -- . --. Macháče, Jan. Perichta, Peter, 1962-. Gedeon, Ondrej. Pilát, Jan In: Ceramics - Silikáty. -- 2008.