scholarly journals Ab-Initio Computational Study on Fe2NiP schreibersite: Bulk and Surface Characterization

2021 ◽  
Author(s):  
Stefano Pantaleone ◽  
Marta Corno ◽  
Albert Rimola ◽  
Nadia Balucani ◽  
Piero Ugliengo
Keyword(s):  
Ab Initio ◽  
Surface Characterization ◽  
Organic Molecules ◽  
Computational Study ◽  
Water Molecules ◽  
Ab Initio Simulations ◽  
Iron Nickel ◽  
Living Organisms ◽  
Phosphorous Compounds ◽  
Simple Interaction

<p>Phosphorous is ubiquitous in planet Earth and plays a fundamental role in all living systems. Finding a reasonable prebiotic source of phosphorous is not trivial, as common sources where it is present nowadays are in the form of phosphate minerals, which are rather insoluble and non-reactive materials, and, accordingly, unavailable for being readily incorporated in living organisms. A possible source of phosphorous is from the exogenous meteoritic bombardment and, in particular, in iron/nickel phosphites. These materials, by simple interaction with water, produce oxygenated phosphorous compounds, which can easily react with organic molecules, thus forming C-O-P bonds. In the present work, periodic ab-initio simulations at PBE level (inclusive of dispersive interactions) have been carried out on metallic Fe<sub>2</sub>NiP-schreibersite, as a relative abundant component of metallic meteorites, in order to characterize structural, energetics and vibrational properties of both bulk and surfaces of this material. The aim is to study the relative stability among different surfaces, to characterize both the nanocrystal morphology and the reactivity towards water molecules. </p>

scholarly journals Ab-Initio Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization

2021 ◽  
Author(s):  
Stefano Pantaleone ◽  
Marta Corno ◽  
Albert Rimola ◽  
Nadia Balucani ◽  
Piero Ugliengo
Keyword(s):  
Ab Initio ◽  
Surface Characterization ◽  
Organic Molecules ◽  
Computational Study ◽  
Water Molecules ◽  
Ab Initio Simulations ◽  
Iron Nickel ◽  
Living Organisms ◽  
Phosphorous Compounds ◽  
Simple Interaction

<p>Phosphorous is ubiquitous in planet Earth and plays a fundamental role in all living systems. Finding a reasonable prebiotic source of phosphorous is not trivial, as common sources where it is present nowadays are in the form of phosphate minerals, which are rather insoluble and non-reactive materials, and, accordingly, unavailable for being readily incorporated in living organisms. A possible source of phosphorous is from the exogenous meteoritic bombardment and, in particular, in iron/nickel phosphites. These materials, by simple interaction with water, produce oxygenated phosphorous compounds, which can easily react with organic molecules, thus forming C-O-P bonds. In the present work, periodic ab-initio simulations at PBE level (inclusive of dispersive interactions) have been carried out on metallic Fe<sub>2</sub>NiP-schreibersite, as a relative abundant component of metallic meteorites, in order to characterize structural, energetics and vibrational properties of both bulk and surfaces of this material. The aim is to study the relative stability among different surfaces, to characterize both the nanocrystal morphology and the reactivity towards water molecules. </p>

scholarly journals Ab-Initio Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization

2021 ◽  
Author(s):  
Stefano Pantaleone ◽  
Marta Corno ◽  
Albert Rimola ◽  
Nadia Balucani ◽  
Piero Ugliengo
Keyword(s):  
Ab Initio ◽  
Surface Characterization ◽  
Organic Molecules ◽  
Computational Study ◽  
Water Molecules ◽  
Ab Initio Simulations ◽  
Iron Nickel ◽  
Living Organisms ◽  
Phosphorous Compounds ◽  
Simple Interaction

<p>Phosphorous is ubiquitous in planet Earth and plays a fundamental role in all living systems. Finding a reasonable prebiotic source of phosphorous is not trivial, as common sources where it is present nowadays are in the form of phosphate minerals, which are rather insoluble and non-reactive materials, and, accordingly, unavailable for being readily incorporated in living organisms. A possible source of phosphorous is from the exogenous meteoritic bombardment and, in particular, in iron/nickel phosphites. These materials, by simple interaction with water, produce oxygenated phosphorous compounds, which can easily react with organic molecules, thus forming C-O-P bonds. In the present work, periodic ab-initio simulations at PBE level (inclusive of dispersive interactions) have been carried out on metallic Fe<sub>2</sub>NiP-schreibersite, as a relative abundant component of metallic meteorites, in order to characterize structural, energetics and vibrational properties of both bulk and surfaces of this material. The aim is to study the relative stability among different surfaces, to characterize both the nanocrystal morphology and the reactivity towards water molecules. </p>

AB Initio Simulation on Grotthuss Mechanism

2005 ◽  
Author(s):  
Jiahua Han ◽  
Hongtan Liu
Keyword(s):  
Ab Initio ◽  
Water Clusters ◽  
Dominant Role ◽  
High Mobility ◽  
Weight Fraction ◽  
Solvation Shell ◽  
Water Molecules ◽  
Proton Diffusion ◽  
Ab Initio Simulations ◽  
Grotthuss Mechanism

Ab initio simulations on Grotthuss mechanism have been carried out. Using the simulation results together with the existing experimental data, all the popular propositions for Grotthuss mechanism, including the one recently proposed by Noam [1], have been checked. Combining with the charge distribution calculation and the movement of the positive charge center inside the protonated water cluster during the proton diffusion process, only one mechanism is shown probable, while all the other proposed mechanisms are excluded. According to this probable mechanism, the high mobility of proton inside water is caused by the high diffusion rate of H5O2+, while the diffusion of H5O2+ is mainly induced by the thermal movement of water molecules at the second solvation shell of H5O2+ cation and the Zundel polarization inside the cation ion. Furthermore, the external field and thermo-dynamic effects play important roles during the transport process by affecting the reorientation of water molecules at the neighborhood of the second solvation shell of H5O2+ to induce the Zundel polarization and by providing the energy for the cleavage of the hydrogen bond between a newly formed water molecule and H5O2+. Because the weight (fraction) of H5O2+ among protonated water clusters decreases as temperature increases, this proposed mechanism is considered to play the dominant role only when temperature is below 572 K, above which, protons transport by other mechanisms become dominant.

scholarly journals Impact scenarios in boron carbide: A computational study

2016 ◽  
Vol 15 (07) ◽  
pp. 1650055 ◽  
Author(s):  
Isaac J. Sugden ◽  
David F. Plant ◽  
Robert G. Bell
Keyword(s):  
Boron Carbide ◽  
Ab Initio ◽  
Lattice Site ◽  
Computational Study ◽  
High Energy ◽  
Ab Initio Simulations ◽  
Energy Impact ◽  
Radiative Impacts ◽  
Interstitial Defects ◽  
Impact Events

The effect of radiative impacts on the structure of boron carbide has been studied by both classical and ab initio simulations. As a part of this study, a new forcefield was developed for use in studying boron carbide materials. Impact scenarios in boron carbide were simulated in order to investigate the exceptional resistance of this material, and other icosahedral boron solids, to high-energy impact events. It was observed that interstitial defects created by radiative impacts are likely to be quenched locally, utilizing the high substitutional disorder of chains and cages in the boron carbide structure, rather than via impacted atoms recombining with their vacated lattice site.

Ab Initio Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization

2021 ◽  
Author(s):  
Stefano Pantaleone ◽  
Marta Corno ◽  
Albert Rimola ◽  
Nadia Balucani ◽  
Piero Ugliengo
Keyword(s):  
Ab Initio ◽  
Surface Characterization ◽  
Computational Study

scholarly journals Ab initio simulations of iron–nickel alloys at Earth's core conditions

2012 ◽  
Vol 345-348 ◽  
pp. 126-130 ◽  
Author(s):  
Alexander S. Côté ◽  
Lidunka Vocˇadlo ◽  
John P. Brodholt
Keyword(s):  
Ab Initio ◽  
Nickel Alloys ◽  
Earth’S Core ◽  
Earth's Core ◽  
Ab Initio Simulations ◽  
Iron Nickel ◽  
Core Conditions ◽  
Iron Nickel Alloys

scholarly journals Tetrahydrofuran (THF)-Mediated Structure of THF·(H2O)n=1–10: A Computational Study on the Formation of the THF Hydrate

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 73 ◽  
Author(s):  
Jinxiang Liu ◽  
Yujie Yan ◽  
Youguo Yan ◽  
Jun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Computational Study ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules ◽  
Binding Ability ◽  
Hexagonal Ring ◽  
Weak Hydrogen Bonds ◽  
Dynamics Simulations ◽  
H2 Molecule

Tetrahydrofuran (THF) is well known as a former and a promoter of clathrate hydrates, but the molecular mechanism for the formation of these compounds is not yet well understood. We performed ab initio calculations and ab initio molecular dynamics simulations to investigate the formation, structure, and stability of THF·(H2O)n=1–10 and its significance to the formation of the THF hydrate. Weak hydrogen bonds were found between THF and water molecules, and THF could promote water molecules from the planar pentagonal or hexagonal ring. As a promoter, THF could increase the binding ability of the CH4, CO2, or H2 molecule onto a water face, but could also enhance the adsorption of other THF molecules, causing an enrichment effect.

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

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