Hi
Recently，I want to calculate the adsorption energy between Ag nanoparticle on the amoephous SiO2 substrate under different temperature using Focite+.
The diameter of sphere Ag nano particle is 2-10nm built by build nanocluster.Amoephous SiO2 substrate is built by importing SiO2_21A_3d in glass folder from database.Then I using cleave surface to acheive the 2D periodic suface. Supercell is used to make an amoephous SiO2 substrate along (-1,0,0) direction.The geometry optimization is calculated by Focite Module. In SiO2, the bottom of three layers is fixed by constraint. After the geometry optimization, both of the Ag nanoparticles and substrate are copied into a new window.The Sio2 is changed into nonperiodic structure. However, when the molecular dynamics is done by compass or UFF force field under 298K by NVT, the Ag nanoparticle will take away from the surface.
So I want to ask how to choose the suitable foce field for my study.And the all process is right or wrong?
Thank you very much!
Best regards
Recently，I want to calculate the adsorption energy between Ag nanoparticle on the amoephous SiO2 substrate under different temperature using Focite+.
The diameter of sphere Ag nano particle is 2-10nm built by build nanocluster.Amoephous SiO2 substrate is built by importing SiO2_21A_3d in glass folder from database.Then I using cleave surface to acheive the 2D periodic suface. Supercell is used to make an amoephous SiO2 substrate along (-1,0,0) direction.The geometry optimization is calculated by Focite Module. In SiO2, the bottom of three layers is fixed by constraint. After the geometry optimization, both of the Ag nanoparticles and substrate are copied into a new window.The Sio2 is changed into nonperiodic structure. However, when the molecular dynamics is done by compass or UFF force field under 298K by NVT, the Ag nanoparticle will take away from the surface.
So I want to ask how to choose the suitable foce field for my study.And the all process is right or wrong?
Thank you very much!
Best regards
