Hypernetted Chain Calculations for Multi-Component Plasmas in pyPRISM

[YSLan0530]

Hi
I am a new user of pyPRISM and integral equation theory. thus my question may look simple, sorry about that in advance.
I have the following question.
I would like to calculate the pair correlation function g(r) and partial structure factors S(k) of multi-component particles under high temperature-pressure through the HNC. In this state, the ionization Q for each species are evaluated at the density corresponding to the volume and at temperature. In the examples that I saw and the referenced papers, the input of HNC calculation does not have temperature and ionization options. Can pyPRISM consider the pair correlation functions of multi-component particles in a partially ionized state at high temperature-pressure, and I need at least three components

thank you for your response

[tgartner]

Hi, thanks for your question. The HNC closure expression is not itself directly temperature-dependent, but temperature does play an implicit role because the interaction potential U_ij is calculated in units of k_B*T. You can specify the temperature in pyPRISM when you set up the pyPRISM.System object (see this tutorial page: https://pyprism.readthedocs.io/en/latest/tutorial/NB4.pyPRISM.Overview.html?highlight=temperature). Now, in terms of the other part of your question, pyPRISM will be able to calculate the structure of your system if you have an interaction potential U_ij that describes the interactions between components of your system. You will also need to specify beforehand the composition of all species, and the overall density. This will not be possible if you do not know beforehand the number/fraction of ionized species because you need to specify the composition of your system before you can run a liquid state theory calculation. But you can try several possible candidates for the fraction of ionized species and evaluate which result seems most realistic.

[YSLan0530]

Charges, concentrations, density, and temperature are considered through the Thomas-Fermi electron equation of state. Thank you for your response Thomas, and for the link.