Gibbs-ensemble Monte Carlo simulation of H 2 − He mixtures

We explore the performance of the Gibbs-ensemble Monte Carlo simulation technique by calculating the miscibility gap of ${\mathrm{H}}_{2}\text{\ensuremath{-}}\mathrm{He}$ mixtures with analytical exponential-six potentials. We calculate several demixing curves for pressures up to 500 kbar and for temperatures up to $1800\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ and predict a ${\mathrm{H}}_{2}\text{\ensuremath{-}}\mathrm{He}$ miscibility diagram for the solar He abundance for temperatures up to $1500\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ and determine the demixing region. Our results are in good agreement with ab initio simulations in the nondissociated region of the phase diagram. However, the particle number necessary to converge the Gibbs-ensemble Monte Carlo method is yet too large to offer a feasible combination with ab initio electronic structure calculation techniques, which would be necessary at conditions where dissociation or ionization occurs.