I have some question about simulation gold nano particles in water solvent ,I would appreciate if you could answer me.
- When I use metal(mass = grams/mole) as units, which mass should I use in order to determine the mass of gold (colloid) in data file?
1: atomic mass 196.96654 (gr/mole)
2: total mass of gold sphere (colloid ) >>> 4pir^3/3*density
Do you suggest other units for colloidal system? such as si? Is using metal incorrect for colloidal system? I have not good sense about using (gr/mole) for colloid sphere.
- Do epsilon-nn(Au nano particel - Au nano particle) which was used in colloid potential,have the same value for all of colloids with radius equal 5sigma or 10sigma or 20sigma ? Is that value equal epsilon factor for gold atoms in LJ potential(0.351 Angestrom)? If no, How we can find it for colloids?quantum !!!?
I have this question about sigma too.
*** Ann = 4π^2εnnρ1ρ2σnn^6 ***
3)For define water’s atoms in data file, I have used from full style: atom-ID molecule-ID atom-type q x y z
I know we can’t use two data file in lammps and I have one or more gold sphere as nano particles that I have to define coordinates of sphere’s center with that style(full),but they are not molecule and they have not any charge!!! what should I do?
Thanks in advance.