Hi
The module contains a Ag nanoparticle and a Sio2 substrate. I want to get the evolution process of Ag nanoparticle on the substrate under different temperature.SiO2 is built by cleave surface with non-periodic structure.The Focite Module is used to carry out the molecular dynamics.
In the simulation, the COMPASS Forcefield is used. The covalent bonds between Si and O atoms are deleted like Al2O3 in the tutorial. The temparature is 500K. NVT ensemble is used.
But after the calculation, the Si and O atoms fly away!
So Which kind of forcefield can be used in the module contains Ag and SiO2? and if I should delete the covalent bond between Si and O atom.
The result is shown in the attachment.
The module contains a Ag nanoparticle and a Sio2 substrate. I want to get the evolution process of Ag nanoparticle on the substrate under different temperature.SiO2 is built by cleave surface with non-periodic structure.The Focite Module is used to carry out the molecular dynamics.
In the simulation, the COMPASS Forcefield is used. The covalent bonds between Si and O atoms are deleted like Al2O3 in the tutorial. The temparature is 500K. NVT ensemble is used.
But after the calculation, the Si and O atoms fly away!
So Which kind of forcefield can be used in the module contains Ag and SiO2? and if I should delete the covalent bond between Si and O atom.
The result is shown in the attachment.
