iRASPA Community

RASPA => General => Topic started by: Haolong on August 29, 2020, 09:33:48 AM

Title: Defination of absorbates in RASPA
Post by: Haolong on August 29, 2020, 09:33:48 AM
Dear Dr. Dubbeldam,

According to your paper, RASPA seems designed to simulate gases and liquids as absorbates.

Can I use RASPA to simulate ions as absorbates in dense systems with Ewald Summation?

Kind regards
Haolong
Title: Re: Defination of absorbates in RASPA
Post by: David Dubbeldam on September 25, 2020, 10:49:55 AM
In the source, the design is that you have a framework, and at most two types of molecules: adsorbates and cations. Adsorbates are usually fluctuation in an adsorption simulations, and you would use the cation-type for molecules that are fixed in number.
So you could leave out the framework, and you're simulating a fluid. They are still called adsorbates, although they are strictly not. it is just a naming for different types of molecules.
The main reason is that the energy-decompositions is based on these types. So, you would also get the evaregs adsorbate-adsorbate, cation-cation, and adsorbate-cation energies.