Hi all users .
I want to simulate the nanofluid of Cu and Ar .The diameter of cu is 1nm (2.94 sigma Ar). Atom_style is atomic. I have two questions :
1.For add the cu prticles with diameter of 2.94 sigma I do the folowing steps :
lattice fcc 0.844
region box block -10 10 -10 10 -10 10 units box
mass 1 1
mass 2 124.487
region Cu1 sphere 0 0 0 2.94 units box
delete_atoms region Cu1
create atoms 2 single 0 0 0 units box
pair_coeff 2 2 39.296 2.94 # LJ parameter for Cu-Cu
I didn’t use lattice again. Is it true? If the diameter and density of Cu particles is true?
2. If I want to use EAM potential for copper particles .How do I determine the diameter of cu particles?
Don’t use atom_style sphere - use atom_style atomic.
The “diameter” of particles in EAM is mediated by
their interaction with other particles and the pair potential.
If you use an EAM Cu potential it will naturally be
the right diameter.
Hi dear steve .
I want to calculate the thermal conductivity of Ar_Cu nanofluid 2.2% .
I used two rigid copper particle.Thermal conductivity shoud be 0.143 (w/mk) but I obtained about 9 (w/mk) and the pressure is negative.
I send my input file for you.
I don’t have time to examine other people’s input scripts.
You need to ask a more specific Q. Please explain
how you intend to measure heat flow between 2 rigid
particles, since the rigid constraints alter their motion.