Table 1 Thermodynamic properties for the solid solution at 300 K and 500 GPa

From: Hydrogenation of saturated organic and inorganic molecules in metallic hydrogen

Supercell

ΔHMD

ΔHstatic

− TΔS (MD)

ΔUZPE (MD)

gsol−MD

CH126

3.12 ± 0.13

2.926

−0.635

−0.798

1.69 ± 0.13

CH125

2.90 ± 0.18

2.667

−0.582

−1.376

0.94 ± 0.18

CH124

2.51 ± 0.14

2.587

−0.484

−1.328

0.69 ± 0.14

CH123

3.10 ± 0.17

2.681

−0.752

−1.957

0.39 ± 0.17

  1. Calculated energies are relative to the fully ionised atomic states. HMD represents the ensemble average enthalpy obtained from NPT MD at 500 GPa, while Hstatic is derived from static optimization. Entropy TS is the summation of both vibrational and configurational entropy (Svib + Sconf.). UZPE and Svib were calculated using the phonon density of states. All energy terms are compared with an unmixed reference state, quoted in units of eV per carbon atom. The calculated enthalpy H, entropy TS, zero-point energy UZPE, and configurational entropy, Gibbs free energy are given in Supplementary Table 1.
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