THE VALENCE MULTIPOLE MODEL-A NEW COMPUTATIONAL METHOD TO EXPIRE PORE SCALE WATER DYNAMICS AND REACTIVITY OF GROUNDWATER IN ALUMINOSILICATES

In this work we present a prototype molecular dynamics force field based on the Bond Valence Model for the Al-Si-H-O system. This new method has been tested against all available molecular and crystal structures, including different coordination numbers for the atoms, with high quality thermodynamic and structural experimental data. Initial results suggested that the accuracy of this new approach could exceed that of Density Functional Theory under a wide range of conditions. This formulation is specifically designed for interfacial systems, given the advantages of reactive bonding and the ability to handle any coordination environment, as well as changes therein. It is therefore ideally suited to the exploration of chemistry in pore water environments. We present initial benchmark results from aluminosilicate water pore water simulations.