Building Blocks for Two-Dimensional Metal–Organic Frameworks Confined at the Air–Water Interface: An Ab Initio Molecular Dynamics Study

2015 ◽  
Vol 119 (8) ◽  
pp. 4023-4030 ◽  
Author(s):  
Ralph Koitz ◽  
Marcella Iannuzzi ◽  
Jürg Hutter
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Building Blocks ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface ◽  
Two Dimensional ◽  
Air Water Interface ◽  
Metal Organic

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics

2017 ◽  
Vol 19 (20) ◽  
pp. 12868-12875 ◽  
Author(s):  
Vivek K. Yadav ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Two Dimensional ◽  
2D Ir ◽  
Vibrational Bands

Two-dimensional infrared (2D IR) spectroscopy of amide 1 vibrational bands provides a valuable probe of proteins as well as molecules such as N-methylacetamide (NMA), which present peptide-like H-bonding possibilities to a solvent.

Investigating the Quartz (101̅0)/Water Interface using Classical and Ab Initio Molecular Dynamics

Langmuir ◽  
2011 ◽  
Vol 27 (14) ◽  
pp. 8700-8709 ◽  
Author(s):  
A. A. Skelton ◽  
D. J. Wesolowski ◽  
P. T. Cummings
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface

Metal-to-Semiconductor Transition in Two-Dimensional Metal–Organic Frameworks: An Ab Initio Dynamics Perspective

2021 ◽  
Author(s):  
Zeyu Zhang ◽  
David Dell’Angelo ◽  
Mohammad R. Momeni ◽  
Yuliang Shi ◽  
Farnaz A. Shakib
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Two Dimensional ◽  
Metal Organic

scholarly journals Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

2021 ◽  
Author(s):  
Scott D. Midgley ◽  
Devis Di Tommaso ◽  
Dominik Fleitmann ◽  
Ricardo Grau-Crespo
Keyword(s):  
Molecular Dynamics ◽  
Calcium Carbonate ◽  
Ab Initio ◽  
Mineral Water ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface ◽  
Trace Impurities ◽  
Tetrahedral Oxyanions ◽  
Element Bearing ◽  
Tetrahedral Anion

<p>Sulphur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide long and continuous records of volcanic activity, which are important for past climatic and environmental reconstructions. However, the chemistry governing the incorporation of the trace-element bearing species into the calcium carbonate phases forming speleothems is not well understood. Our previous work has shown that substitution as tetrahedral oxyanions [<i>X</i>O<sub>4</sub>]<sup>2-</sup> (<i>X</i>=S, Mo) replacing [CO<sub>3</sub>]<sup>2-</sup> in CaCO<sub>3</sub> bulk phases (except perhaps for vaterite) is thermodynamically unfavourable with respect to the formation of competing phases, due to the larger size and different shape of the [<i>X</i>O<sub>4</sub>]<sup>2- </sup>tetrahedral anions in comparison with the flat [CO<sub>3</sub>]<sup>2-</sup> anions, which implied that most of the incorporation would happen at the surface rather than the bulk of the mineral. Here we present an ab initio molecular dynamics study exploring the incorporation of these impurities at the mineral-water interface. We show that the oxyanions substitution at the aqueous calcite (10.4) surface is clearly favoured over bulk incorporation, due to the lower structural strain on the calcium carbonate solid. Incorporation at surface step sites is even more favourable for both oxyanions, thanks to the additional interface space afforded by the surface line defect to accommodate the tetrahedral anion. Differences between sulphate and molybdate substitution can be mostly explained by the size of the anions. The molybdate oxyanion is more difficult to incorporate in the calcite bulk than the smaller sulphate oxyanion. However, when molybdate is substituted at the surface, the elastic cost is avoided because the oxyanion protrudes out of the surface and gains stability via the interaction with water at the interface, which in balance results in more favourable surface substitution for molybdate than for sulphate. The detailed molecular-level insights provided by our calculations will be useful to understand the chemical basis of S- and Mo-based speleothem records.</p>

scholarly journals Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

2020 ◽  
Vol 32 (18) ◽  
pp. 8004-8011
Author(s):  
Romain Gaillac ◽  
Pluton Pullumbi ◽  
Thomas D. Bennett ◽  
François-Xavier Coudert
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Ab Initio Molecular Dynamics ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Organic Framework
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