Molecular studies of the structural properties of hydrogen gas in bulk water.
We report on our studies of the structural properties of a hydrogen molecule dissolved in liquid water. The radial distribution function, coordination number and coordination number distribution are calculated using different representations of the interatomic forces within molecular dynamics (MD), Monte Carlo (MC) and ab initio molecular dynamics (AIMD) simulation frameworks. Although structural details differ in the radial distribution functions generated from the different force fields, all approaches agree that the average and most probable number of water molecules occupying the inner hydration sphere around hydrogen is 16. Furthermore, all results exclude the possibility of clathrate-like organization of water molecules around the hydrophobic molecular hydrogen solute.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 952145
- Report Number(s):
- SAND2006-0951J; TRN: US200913%%387
- Journal Information:
- Proposed for publication in the Molecular Simulation Journal., Journal Name: Proposed for publication in the Molecular Simulation Journal.
- Country of Publication:
- United States
- Language:
- English
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