An integral equation model for warm and hot dense mixtures

TL;DR

This paper extends an existing integral equation model for warm dense matter to handle multi-species plasmas, specifically applying it to carbon-hydrogen mixtures relevant to fusion, with validation against molecular dynamics simulations.

Contribution

It introduces a multi-species extension of a previous plasma model and demonstrates its effectiveness for complex mixtures in fusion research.

Findings

Excellent agreement with molecular dynamics simulations in non-bonding regimes

Effective modeling of electronic and ionic structures in mixtures

Applicable to inertial confinement fusion conditions

Abstract

In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a plasma is determined using a density functional theory based average-atom (AA) model, and the ionic structure is determined by coupling the AA model to integral equations governing the fluid structure. That model was for plasmas with one nuclear species only. Here we extend it to treat plasmas with many nuclear species, i.e. mixtures, and apply it to a carbon-hydrogen mixture relevant to inertial confinement fusion experiments. Comparison of the predicted electronic and ionic structures with orbital-free and Kohn-Sham molecular dynamics simulations reveals excellent agreement wherever chemical bonding is not significant.