I am some what new to lammps and trying to model nanofluids for finding out the thrmal properties like thermal conductivity and viscosity. Am using the compute heat/flux command for finding out the thermal conductivity and for water am getting some wht good results. Now am trying put some metal nanoclusters in the centre of the water cube . My doubt is how to model a cluster of metals atoms like copper so that the cluster wont break down in to individual atoms during simulation. what kind of potentials we have to use to make sure this and is there any inbuilt potential in lammps that can be applied for water - metal (CU or platinum) cluster interactions. Please give me a suggestion to proceed.
any suggestion will be greatly appreciated.
Thanks in advance
I am some what new to lammps and trying to model nanofluids for finding out the thrmal properties like thermal conductivity and viscosity. Am using the compute heat/flux command for finding out the thermal conductivity and for water am getting some wht good results. Now am trying put some metal nanoclusters in the centre of the water cube . My doubt is how to model a cluster of metals atoms like copper so that the cluster wont break down in to individual atoms during simulation. what kind of potentials we have to use to make sure this and is there any inbuilt potential in lammps that can be applied for water - metal (CU or platinum) cluster interactions. Please give me a suggestion to proceed.
any suggestion will be greatly appreciated.
Thanks in advance
You can use pair_style hybrid for several
potentials together. But you should do a literature
search to find someone who has modeled
small metal clusters in water to find what
potentials they used and if LAMMPS has them.
Also, you should think about the energetics of the system. Your “how to model a cluster so [it] won’t break down into individual atoms” is much more a physics problem than a simulation problem. That is, the cluster will not break if the free energy of the (bound cluster in water) system is “sufficiently” lower than the free energy of the (dissolved metal solution) system - with the caveat that “sufficiently” may depend on how long a timescale you are considering.