Hello!
I am currently working with a system where I have a copper box and I am striking it with Hydrogen atoms from a certain distance
at specific intervals. The system is simulating what I was envisioning.
I was obviously using the BOP potential file for Cu-H.
Now, what I want to do is,
I want to hit the same copper box with H+ ions, basically protons. Could anyone please help me with what to write in the code
to replace the previous hydrogen atoms and use H+ ions to project at the copper and what potential file I should use?
Sincerely,
Sayeed Nafis Sami.
You should first study the literature to see what other people have done for similar system (hit metals with protons). It will also depend on what kind of information you want to extract from those simulations. I suspect, that this is going beyond the capabilities of a classical MD code, and will require some quantum chemistry to correctly model the necessary change in electronic structure. Also, you need to consider how to handle the charges. Since you will only be able to simulate a very small part of a bulk system, your system will become charged very quickly, while in a macroscopic experiment, the charge would be distributed across the metal and might be absorbed by applying a current (or static field).
Axel.
Thank you for your response Axel. I will be studying the literature on this as you suggested.
Also, just to mention what information I would like to extract, consider a very simple zeroth order case, where I only want to project/bombard a copper box with H+ ions with certain energies, and I would just like to see how many of these ions penetrate the copper material box, how many of them get reflected. Only these two simple information is what I want to visualize. I have been doing this with Hydrogen atoms (neutral). Now, I want to do the same for H+ ions. So, any help with how I can define the particles (any command) that I will be projecting at the copper?
In case of the hydrogen atom what I am doing is simply assigning the mass of Hydrogen to an atom type and then giving it a velocity in the -z axis direction (Using BOP potential file for Cu-H). So, if it were to be a Hydrogen ion instead, what command line would I have to use to define it as an ion instead of a neutral atom.
Best regards,
Sayeed Nafis Sami.
you are not making sense. i gave you a suggestion, yet you just ask the same question again.
there is no point in discussing the (hypothetical) case of using H+ instead of H without knowing whether you can even use a classical model for this (and which one). or without having looked for experimental evidence that using protons instead of hydrogen atoms makes a difference. even more so with a pair style that does not consider the charges of particles at all.
axel.