ReaxFF simulation about Pt catalyst

Hi everyone,I am doing some research about the Pt catalyst. The data file contains Pt cluster, benzene and oxygen. Something goes wrong when i calculate. First, the benzene broke into atoms immediately. Second, i output the species using reax/c/species command. But the species contain no Pt atoms, the Pt atoms turn out to be "C" in the output file. The force field i use is Pt/Ni/C/H/O force field 2016.
                                                                                                                                                                              Danny bootman
                                                                                                                                                                               Best wishes

cubic.data (24.9 KB)

ffield-Pt-Ni-C-H-O.reax (12.1 KB)

in.Pt (1.41 KB)

species.tatb (8.05 KB)

Hi Danny,

please see comments below.

17.10.2017, 13:29, “吴胜” <ws930819@…6040…>:

Hi everyone,
I am doing some research about the Pt catalyst. The data file contains Pt cluster, benzene and oxygen. Something goes wrong when i calculate. First, the benzene broke into atoms immediately.

You should put atom types in your pair_style command in the same order as in data file. In your example, C H O Pt. Please see http://lammps.sandia.gov/doc/pair_reaxc.html . The same is valid for dump_modify command. Start with that and see if everything still “goes wrong”.

Second, i output the species using reax/c/species command. But the species contain no Pt atoms, the Pt atoms turn out to be “C” in the output file.

Yeah, the fix was made for C/H/O/N. Not a very flexible solution, but it seems no one ever needed it for anything else :slight_smile: You may want to modify the code.

Regards,
Oleg

Correction: in pair_coeff command, of course.

17.10.2017, 14:52, “Oleg Sergeev” <seoman@…567…>:

You can use the element keyword in the “fix reax/c/species” command to change the element types. Particularly for your input script it would be “element Pt C H O”. See http://lammps.sandia.gov/doc/fix_reaxc_species.html for more info.

Right! Sorry, my mistake. Obviously it was me who didn’t use it for anything else.

Oleg

17.10.2017, 18:37, “Ray Shan” <rshan@…1250…795…>: