Molecular hydrogen solvated in water–A computational study.
Maciej Śmiechowski · The Journal of chemical physics · 2015
Research-use notice
Independent study record
Each H2HUBB study page organizes source-linked research details for educational use. Interpretation should remain proportional to the study design, population, controls, and limitations.
H2HUBB TAKEAWAY
This publication examined molecular hydrogen using the study design reported by the authoritative source. This source-grounded publication contributes evidence relevant to molecular hydrogen and is retained in a transparent general research category when a more specific study design is not supported by the indexed record.
How Molecular Hydrogen Was Addressed
The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H₂ molecule model. The structure of the hydration layer suggests that first-shell water molecules accommodate the H₂ molecule without structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H₂O.
What the Publication Reported
The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H₂ molecule model.
Authors’ Conclusion
A distinct authors’ conclusion was not available in the source material reviewed by H2HUBB.