Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen.

ABSTRACT: Force field-based molecular simulations were used to calculate thermal expansivities, heat capacities, and Joule-Thomson coefficients of binary (standard) hydrogen-water mixtures for temperatures between 366.15 and 423.15 K and pressures between 50 and 1000 bar. The mole fraction of water in saturated hydrogen-water mixtures in the gas phase ranges from 0.004 to 0.138. The same properties were calculated for pure hydrogen at 323.15 K and pressures between 100 and 1000 bar. Simulations were performed using the TIP3P and a modified TIP4P force field for water and the Marx, Vrabec, Cracknell, Buch, and Hirschfelder force fields for hydrogen. The vapor-liquid equilibria of hydrogen-water mixtures were calculated along the melting line of ice Ih, corresponding to temperatures between 264.21 and

SUBMITTER: Rahbari A 

PROVIDER: S-EPMC8154567 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature