CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding

Grein, Friedrich

doi:10.1007/s00214-020-02678-w

Cited by 3 publications

(1 citation statement)

References 30 publications

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“…At this juncture, the N 2 molecules that were initially uniformly distributed in water were found in three locations: some aggregated at the solid–liquid interface, a minimal number were still present in the aqueous phase, and there was an excess in the vacuum layer of the simulation. It is worth noting that the minimal N 2 molecules remaining in the water phase could be due to hydrogen bond (O–H···N) formations between H 2 O and N 2 molecules [ 14 ]. N 2 molecules in the vacuum are attributed to the over-saturation of nitrogen molecules during model construction.…”

Section: Resultsmentioning

confidence: 99%

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Li,

2024

Molecules

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In this study, molecular dynamics (MD) simulations were employed to elucidate the processes and underlying mechanisms that govern the adsorption and accumulation of gas (represented by N2) at the hydrophobic solid–liquid interface, using the GROMACS program with an AMBER force field. Our findings indicate that, regardless of surface roughness, the presence of water molecules is a prerequisite for the adsorption and aggregation of N2 molecules on solid surfaces. N2 molecules dissolved in water can cluster even without a solid substrate. In the gas–solid–liquid system, the exclusion of water molecules at the hydrophobic solid–liquid interface and the adsorption of N2 molecules do not occur simultaneously. A loosely arranged layer of water molecules is initially formed on the hydrophobic solid surface. The two-stage process of N2 molecule adsorption and accumulation at the hydrophobic solid/liquid interface involves initial adsorption to the solid surface, displacing water molecules, followed by N2 accumulation via self-interaction after saturating the substrate’s surface. The process and underlying mechanisms of gas adsorption and accumulation at hydrophobic solid/liquid interfaces elucidated in this study offer a molecular-level understanding of nano-gas layer formation.

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Section: Resultsmentioning

confidence: 99%

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Li,

2024

Molecules

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Dimers and trimers of HF, H₂O, NH₃ and CH₄ with N₂. Ab initio studies on structures and vibrational frequencies

Grein

2021

Molecular Physics

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Theoretical studies on complexes with ammonia: comparison with H₂O complexes: hydrogen bonding

Grein

2021

Molecular Physics

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CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding

Cited by 3 publications

References 30 publications

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Dimers and trimers of HF, H₂O, NH₃ and CH₄ with N₂. Ab initio studies on structures and vibrational frequencies

Theoretical studies on complexes with ammonia: comparison with H₂O complexes: hydrogen bonding

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CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding

Cited by 3 publications

References 30 publications

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Molecular Insight into the Processes and Mechanisms of N2 Adsorption and Accumulation at the Hydrophobic Solid/Liquid Interface

Dimers and trimers of HF, H2O, NH3 and CH4 with N2. Ab initio studies on structures and vibrational frequencies

Theoretical studies on complexes with ammonia: comparison with H2O complexes: hydrogen bonding

Contact Info

Product

Resources

About

Dimers and trimers of HF, H₂O, NH₃ and CH₄ with N₂. Ab initio studies on structures and vibrational frequencies

Theoretical studies on complexes with ammonia: comparison with H₂O complexes: hydrogen bonding