The molecular dynamics computer simulation technique has been used to study silicic acid and pyrosilicic acid molecules (H//4SiO//4 and H//6Si//2O//7, respectively). The structure of the simulated molecules are compared to those found by molecular orbital calculations as well as structures inferred from silicate hydrates. The potentials used to simulate the molecules were also used in simulations of bulk silicates and compared with experimental data. Results indicate good correlation.
|Title of host publication||Materials Research Society Symposia Proceedings|
|Publisher||Materials Research Soc|
|Number of pages||9|
|Publication status||Published - 1986|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials