Integral equation model for warm and hot dense mixtures

Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Sep;90(3):033110. doi: 10.1103/PhysRevE.90.033110. Epub 2014 Sep 19.

Abstract

In a previous work [C. E. Starrett and D. 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Carbon / chemistry*
  • Electrons
  • Hot Temperature*
  • Hydrogen / chemistry*
  • Molecular Dynamics Simulation*
  • Quantum Theory

Substances

  • Carbon
  • Hydrogen