Dynamical and structural properties of adsorbed water molecules at the TiO2 rutile-(110) surface: interfacial hydrogen bonding probed by ab-initio molecular dynamics

ABSTRACTDue to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

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Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00435a ◽

2020 ◽

Vol 22 (12) ◽

pp. 6690-6697 ◽

Cited By ~ 3

Author(s):

Aman Jindal ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid State ◽

Crystalline State ◽

Md Simulations ◽

Ab Initio Molecular Dynamics ◽

Linear Alcohols ◽

Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

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Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02219j ◽

2014 ◽

Vol 16 (33) ◽

pp. 17458-17465 ◽

Cited By ~ 39

Author(s):

Rajdeep Singh Payal ◽

Sundaram Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Ionic Liquids ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Molecular Hydrogen ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

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Dynamics of Water Molecules in the Br-Solvation Shell: An ab Initio Molecular Dynamics Study

Journal of the American Chemical Society ◽

10.1021/ja011030k ◽

2001 ◽

Vol 123 (38) ◽

pp. 9484-9485 ◽

Cited By ~ 37

Author(s):

Simone Raugei ◽

Michael L. Klein

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Solvation Shell ◽

Ab Initio Molecular Dynamics ◽

Water Molecules

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AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963361250068x ◽

2012 ◽

Vol 11 (05) ◽

pp. 1019-1032 ◽

Cited By ~ 8

Author(s):

QIUBO CHEN ◽

ZHIFENG LIU ◽

CHEE HOW WONG

Keyword(s):

Molecular Dynamics ◽

Formic Acid ◽

Ab Initio ◽

Thermal Dissociation ◽

Ab Initio Molecular Dynamics ◽

Water Molecules ◽

Hydrogen Bond Interaction ◽

Acidic Dissociation ◽

Partial Dissociation ◽

Dynamics Simulations

Formate ion and formic acid are linked in water by the equilibrium for the acidic dissociation of formic acid, which as the simplest carboxylic acid is an important model system. In this study, the microscopic details of the solvation around a formate ion and around a formic acid molecule in aqueous solution are explored by ab initio molecular dynamics simulations, at 300, 500, 700, and 900 K. The formate ion exerts a strong influence on the surrounding solvent molecules by hydrogen bonding, which restricts the access of other water molecules. With rising temperature, the hydrogen bonds are disrupted, and the space around formic acid becomes more accessible. Solvation of the formic acid is marked by its partial dissociation to produce a proton, and the hydrogen bond interaction around a formic acid is not as strong as that around a formate ion. The acidic dissociation becomes less favorable as temperature rises, which indicates a lesser catalytic role for the water molecules in the thermal dissociation of formic acid.

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