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Currently, I am working on CO2 capture on Hydrotalcites as solid adsorbents. I want to run molecular simulations to analyse the behaviour of the material under different temperatures, pressures and CO2 concentrations.

In order to do so, I am working in ADF, with the ReaxFF method. Nevertheless, there are no force fields generated specially for this kind of material. That is why I am building one by comparing data from existing force fields and selecting the data from the most similar to my project. However, I am not sure this approach is the best. I have read the ReaxFF manual (https://www.scm.com/wp-content/uploads/ReaxFF_training.pdf) but could not make a lot of sense of it. The ReaxFF manual of van Duin (https://www.scm.com/wp-content/uploads/ReaxFF-users-manual-2002.pdf) explains better but fails to say how to manipulate the data.

Does anyone know how to develop a Force Field input file for ReaxFF?

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  • $\begingroup$ What level are you at, this to my eyes looks like either a Post Doc, PhD student, MSc student or Undergrad asking for help on how to do their project. The more junior you are the more likely someone will feel the urge to help you $\endgroup$
    – Nuclear Chemist
    Jun 1, 2018 at 16:30
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    $\begingroup$ If you're using ADF, they have very comprehensive support. I'd contact them first - it's a large part of the license cost for that software. $\endgroup$
    – Geoff Hutchison
    Jun 2, 2018 at 1:31
  • $\begingroup$ While I don't have any direct experience with ReaxFF, my understanding is that the van Duin group are one of the few groups that can reliably develop new parameters. You may also want to contact them if ADF can't help. $\endgroup$
    – Geoff Hutchison
    Jun 2, 2018 at 1:31
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    $\begingroup$ Check out SCM website: they have regular workshops on this topic all around the world. If you cannot find one in your area and cannot travel for one, they have a list of previous ones with some of the slides, exercises uploaded to the site. Also, just as @GeoffHutchison recommended, contact them directly, they can help you. Mind, developing a new forcefield is a long and bumpy road. $\endgroup$
    – Greg
    Jun 2, 2018 at 5:51
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    $\begingroup$ I dislike that this is being marked as too broad. A good answer would have a (potentially simplistic) worked example. I heard through the grapevine that they do this in order to force a collaboration with them that results in paper co-authorship. That is "closed source" science, and it would be great to have an answer here as an open resource. $\endgroup$
    – pentavalentcarbon
    Jun 4, 2018 at 2:48

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