Protonation Process of Porous Silica Cluster Surface using Molecular Dynamics Method

Using molecular dynamic simulation, we developed an algorithm to protonate the surface of amorphous porous silica grain particle model and study its effect. In this work, can be used cosmic dust coagulation. The cluster was protonated by placing H atoms on oxygen having only a single bond, namely, non-bridging oxygens. are placed opposite Si–O bond with distance around 1 Å form silanol (Si–O–H) group termination surface. angular conformation optimized relaxing at low temperature. We evaluated number groups, distribution Si-O-H average between Si-O particles using radial function (RDF). result shows that minimizing energy changes from 180° about 110° 140°-160°. However, remains Å, which demonstrates correctness atomic interaction model. addition protons is essential factor in simulation collision since modification chemistry may alter contact energy, thus changing probability