[ADF-LIST] How to insert catalyst (Ni/Pd molecule) in ReaxFF simulation

Alexei Yakovlev yakovlev at scm.com
Mon Oct 30 15:48:20 CET 2017

Dear Samaneh,

I don't have much experience with extending forcefields but my 
understanding is that it's best to take an existing Pt-C forcefield made 
for Pt-graphene and add Al to it. You'd then have to add Al-Al, Al-Pt 
and Al-C interactions to the existing list. In order to fit the 
parameters you will need the original Pt-C training set which you would 
extend with the models for the new interactions. The training set might 
be available in the supporting info for the corresponding paper or 
obtained directly from the authors. So it's not a trivial task and might 
take many months of work.

Kind regards,


On 30/10/2017 13:03, Nasiri, Samaneh wrote:
> Dear Alexi,
> I am a new User of reaxff. This is also my question that how to make a new force field. My case is the interaction between Al-Pt-graphene. As I searched in paper there is a potential file for Platinum and graphene and another force filed for Al-C. But there is no potential file Al-Pt system. How can I make a force filed to cover all Al-Al, Al-Pt, Al-C , Pt-Pt , Pt-C and C-C. ?
> Bests,
> Samaneh
> Sent from my iPad
>> On 30 Oct 2017, at 11:39, Alexei Yakovlev <yakovlev at scm.com> wrote:
>> Dear Papu Kumar Naik,
>> Choosing a forcefield for your reaction may not be a trivial task. Before selecting the proper forcefield you need to go through the available once and check papers for each of them to see what reactions were modeled with it. If you find a forcefield that matches your system (i.e. the same or similar molecules/reactions) then you can use it. Otherwise you may need to create a forcefield yourself. Since, as you say, the forcefield you tried using does not have the Ni-N bond type then it means that this forcefield is not suitable for your system and you need to try a different one or extend it.
>> Kind regards,
>> Alexei
>>> On 27/10/2017 06:16, Papu Kumar Naik wrote:
>>> Respected Sir,
>>>                I am trying to add some catalyst molecule in the reaction
>>> system. Actually I want to insert pure Nickel/Palladium
>>> catalyst to my reaction condition at 3000K with the suitable
>>> force field. But while adding pure Ni/Pd molecule to the
>>> system, it showing error as there is no bonding between Ni-N
>>> molecule and the reaction terminate. Please suggest some
>>> technique for catalyst, Also as reaction goes on the
>>> catalyst remain nonreactive but accelerate the reaction
>>> system. Thank you.
>>> --
>>> Best Regards,
>>> Papu Kumar Naik
>>> INSPIRE Fellow
>>> PhD Research Scholar
>>> Roll No:146152006
>>> Centre for the Environment
>>> Indian Institute of Technology Guwahati
>>> Assam, India
>>> Cell- +91 9937164777
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