Dear All
I want to study the interaction between aqueous solution and the surface of a solid phase. The solid phase has different (0 0 1) and (0 0 -1) surfaces. I'm only interested in the interaction between ions and the (0 0 1) surface. I built a solid-liquid-solid three layer system with the (0 0 1) and (0 0 -1) surfaces facing the liquid phase. I applied periodic boundary condition on all the three directions. The thickness of the liquid phase was 50 angstrom. However, after a few ns of MD, atoms of the (0 0 1) surface diffused to the (0 0 -1) surface. I don't want the interaction between the two surfaces. I can increase the distance of the two surfaces (or the thickness of the liquid phase), but I think eventually two surfaces will interact if the simulation is long enough.
So I'm thinking to build a system with 2D periodicity, in this case, I can have one layer stacking with one layer of solid phase in z direction, and have 2D periodicity on x and y direction. I saw people did this with solid-polymer system. But barely anyone did this for a liquid-solid system. Is this 2D periodicity will pose any problem to the MD simulation? Or is there a better way to prevent the interaction between the two surface?
Any suggestion would be appreciated!
Regards,
Jingjing
I want to study the interaction between aqueous solution and the surface of a solid phase. The solid phase has different (0 0 1) and (0 0 -1) surfaces. I'm only interested in the interaction between ions and the (0 0 1) surface. I built a solid-liquid-solid three layer system with the (0 0 1) and (0 0 -1) surfaces facing the liquid phase. I applied periodic boundary condition on all the three directions. The thickness of the liquid phase was 50 angstrom. However, after a few ns of MD, atoms of the (0 0 1) surface diffused to the (0 0 -1) surface. I don't want the interaction between the two surfaces. I can increase the distance of the two surfaces (or the thickness of the liquid phase), but I think eventually two surfaces will interact if the simulation is long enough.
So I'm thinking to build a system with 2D periodicity, in this case, I can have one layer stacking with one layer of solid phase in z direction, and have 2D periodicity on x and y direction. I saw people did this with solid-polymer system. But barely anyone did this for a liquid-solid system. Is this 2D periodicity will pose any problem to the MD simulation? Or is there a better way to prevent the interaction between the two surface?
Any suggestion would be appreciated!
Regards,
Jingjing
