[SY-O1] Molecular Simulation of adsorption process of anti-corrosion additives
Newly formed metal surface is often unstable and becomes stable when it is terminated with another molecule, but the original color and properties may be diminished when it is covered with oxygen or gasses in atmosphere. To prevent this phenomenon, anti-copper-corrosion additives adsorb onto the surface of cupper and save copper`s color and properties from oxygen or other substances. In spite of the many property, there are few molecular findings about anti-copper-corrosion additive and the mechanism of adsorption onto the surface of copper and prevent corrosion. For anti-copper-corrosion, we use benzotriazole C6H5N3 (BTA) which used for a long time.
The method of simulation is molecular dynamics method and for parameter we use reax force field (reaxFF) potential which involves chemical reaction to analyze the mechanism of the adsorption and the properties of the anti-copper-corrosion additive of copper (Cu) and oxidized copper (Cu2O) surface. For this large-scale computing, we use molecular dynamics calculations software LAMMPS which is good at parallelized efficiency. Outline for this simulation model, we make a slab composed with copper (Cu) and oxidized copper (Cu2O), and put 60 anti-copper-corrosion additives foreside of it, randomly. Then calculate time development of this system to replicate the real system.
We analyze destination, orientation and direction, and charge transfer of anti-copper-corrosion additives BTA to the slab. When we compare the adsorption destination of BTA molecules on copper (Cu) to oxidized cupper (Cu2O), 5 times as many BTA molecules adsorbed onto the copper (Cu) than the oxide copper (Cu2O). Orientation and direction also show a difference, BTA molecules adhesion on oxidized copper (Cu2O) were horizontal and that adhesion on copper (Cu) were slightly verticality. In addition, a lot of BTA molecules adsorbed on copper (Cu) toward N to bottom of it, and transfer the charge from Cu atoms of top layer of the copper (Cu) part. This selective deposition is thought that the mechanism that few of the anti-copper-corrosion additives are able to protect copper`s new surface.
The method of simulation is molecular dynamics method and for parameter we use reax force field (reaxFF) potential which involves chemical reaction to analyze the mechanism of the adsorption and the properties of the anti-copper-corrosion additive of copper (Cu) and oxidized copper (Cu2O) surface. For this large-scale computing, we use molecular dynamics calculations software LAMMPS which is good at parallelized efficiency. Outline for this simulation model, we make a slab composed with copper (Cu) and oxidized copper (Cu2O), and put 60 anti-copper-corrosion additives foreside of it, randomly. Then calculate time development of this system to replicate the real system.
We analyze destination, orientation and direction, and charge transfer of anti-copper-corrosion additives BTA to the slab. When we compare the adsorption destination of BTA molecules on copper (Cu) to oxidized cupper (Cu2O), 5 times as many BTA molecules adsorbed onto the copper (Cu) than the oxide copper (Cu2O). Orientation and direction also show a difference, BTA molecules adhesion on oxidized copper (Cu2O) were horizontal and that adhesion on copper (Cu) were slightly verticality. In addition, a lot of BTA molecules adsorbed on copper (Cu) toward N to bottom of it, and transfer the charge from Cu atoms of top layer of the copper (Cu) part. This selective deposition is thought that the mechanism that few of the anti-copper-corrosion additives are able to protect copper`s new surface.