The P, T, x relationships of H2+HD and H2+D2mixtures between 18° and 28°K

Newman, R. B.; Jackson, L. C.

doi:10.1039/tf9585401481

Cited by 29 publications

(5 citation statements)

References 2 publications

(2 reference statements)

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“…Moreover, even with RAST, the same monotonic in-crease in selectivity is predicted. The liquid phase activity coefficients are not very different from unity, 49 indicating close to ideal behavior in the liquid phase. We note that for RAST to correct the problem of monotonic increase in S with increasing pressure would require that the activity coefficients change continuously and dramatically with pressure.…”

Section: E Discrepancies Between Iast Predictions and Binary Pi-gcmcmentioning

confidence: 85%

“…24,37 Since the densities in the adsorbed phase are liquid-like, we have used liquid phase activity coefficients of H 2 and D 2 at 24 K obtained from vapor-liquid equilibrium data. 49 We assume that a difference of 4 K will not significantly affect the liquid phase activity coefficients. Mixture isotherm and selectivities were calculated for adsorption of a D 2 /H 2 mixture with 99.95% H 2 .…”

Section: E Discrepancies Between Iast Predictions and Binary Pi-gcmcmentioning

confidence: 99%

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Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Challa

Sholl

Johnson

2002

The Journal of Chemical Physics

172

202

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Adsorption isotherms of hydrogen isotopes from molecular simulations in carbon nanotubes and interstices are presented. The adsorption of pure isotopes follows Henry’s law up to moderate coverages. A modified path integral grand canonical Monte Carlo (PI-GCMC) technique for mixture adsorption is presented and applied to adsorption of isotope mixtures in carbon nanotubes. Adsorption isotherms of H2–T2 mixtures in nanotubes and interstices are determined at 20 and 77 K. Selectivities for T2 over H2 are calculated over a range of pressures. Selectivity in the nanotubes and interstices increases with pressure until the nanotube is saturated. Comparison of simulation results with predictions based on ideal adsorbed solution theory (IAST) shows good agreement up to moderate loadings. At higher loadings, selectivities determined from multicomponent simulations remain roughly constant, whereas IAST predicts continued increase in selectivities. Isotherms for H2–D2 and the selectivities of D2 over H2 are determined for adsorption in (10,10) nanotubes and in the interstitial channels of closed (10,10) nanotubes.

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Section: E Discrepancies Between Iast Predictions and Binary Pi-gcmcmentioning

confidence: 85%

Section: E Discrepancies Between Iast Predictions and Binary Pi-gcmcmentioning

confidence: 99%

Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Challa

Sholl

Johnson

2002

The Journal of Chemical Physics

172

202

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“…14c and 14d). Crosses are experimental measurements, 63 circles are simulation results, and lines are calculations with SAFT-VRQ Mie (Figs. 14a-14d) or SRK (Figs.…”

Section: Discussionmentioning

confidence: 99%

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium

Aasen

Hammer

Müller

et al. 2020

The Journal of Chemical Physics

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We extend the SAFT-VRQ Mie equation of state, previously developed for pure fluids [Aasen et al., J. Chem. Phys. 151, 064508 (2019)], to fluid mixtures of particles interacting via Mie potentials with Feynman-Hibbs quantum corrections of first (Mie-FH1) or second order (Mie-FH2). This is done using a third-order Barker-Henderson expansion of the Helmholtz energy from a non-additive hard-sphere reference system. We survey existing experimental measurements and ab initio calculations of thermodynamic properties of mixtures of neon, helium, deuterium and hydrogen, and use them to optimize the Mie-FH1 and Mie-FH2 force fields for binary interactions. Simulations employing the optimized force fields are shown to follow the experimental results closely over the entire phase envelopes. SAFT-VRQ Mie reproduces results from simulations employing these force fields, with the exception of near-critical states for mixtures containing helium. This breakdown is explained in terms of the extremely low dispersive energy of helium, and the challenges inherent in current implementations of the Barker-Henderson expansion for mixtures. The interaction parameters of two cubic equations of state (SRK, PR) are also fitted to experiments, and used as performance benchmarks. There are large gaps in the ranges and properties that have been experimentally measured for these systems, making the force fields presented especially useful.

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“…In the gas phase, the equilibrium constant is expressed in terms of the partial pressure of each isotope. and KHD = (PHDl/(PHz)(PDz) KHT = (PHTl/(PHz)(PTz) (4) (5) (6) The equilibrium constants in the liquid and solid phases are expressed in terms of the mole fractions N!. For and KOT in the solid phase would be…”

Section: Introductionmentioning

confidence: 99%

Equilibrium Constants for the Hydrogen Isotopic Self-Exchange Reactions in the 4.2- to 50-K Temperature Range

Pyper

Souers

1978

Advances in Cryogenic Engineering

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The P, T, x relationships of H₂+HD and H₂+D₂mixtures between 18° and 28°K

Cited by 29 publications

References 2 publications

Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium

Equilibrium Constants for the Hydrogen Isotopic Self-Exchange Reactions in the 4.2- to 50-K Temperature Range

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