Is it computational molecular dynamics? I thought the mechanism on this hydrolysis was initiated by a nucleophilic attack promoted by the water oxigen on the silicon atom and not a electrophilic one with the hidrogen attacking the silica oxigen. Am I right or the model in the video you posted???
This is a constraint-MD simulation, in which oxygen and hydrogen atoms are gradually moved closer by applying an artificial sprig force. By doing so, we can roughly estimate the energy barrier of the specific event.
Is it computational molecular dynamics? I thought the mechanism on this hydrolysis was initiated by a nucleophilic attack promoted by the water oxigen on the silicon atom and not a electrophilic one with the hidrogen attacking the silica oxigen. Am I right or the model in the video you posted???
godofredo1976 3 years ago
This is a constraint-MD simulation, in which oxygen and hydrogen atoms are gradually moved closer by applying an artificial sprig force. By doing so, we can roughly estimate the energy barrier of the specific event.
cacsmovie 3 years ago