Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

The controversial reaction mechanism considering experimental results and theoretical treatment from static to ab initio molecular dynamic simulations is reviewed.

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Theoretical gas to liquid shift of 15N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00722d ◽

2015 ◽

Vol 17 (18) ◽

pp. 12222-12227 ◽

Cited By ~ 4

Author(s):

Iann C. Gerber ◽

Franck Jolibois

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamic ◽

Ab Initio Molecular Dynamics ◽

Magnetic Shielding ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Gas To Liquid ◽

Nuclear Magnetic

Ab initio molecular dynamic simulations are combined with NMR calculation in order to compute the gas to liquid shift of 15N magnetic shielding in nitromethane.

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Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06584a ◽

2020 ◽

Vol 22 (19) ◽

pp. 10431-10437 ◽

Cited By ~ 8

Author(s):

Sung Sakong ◽

Axel Groß

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Molecular Dynamic ◽

Metal Electrode ◽

Molecular Dynamic Simulations ◽

Dynamic Simulations ◽

Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

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Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.1601651113 ◽

2016 ◽

Vol 113 (17) ◽

pp. 4629-4633 ◽

Cited By ~ 2

Author(s):

Rongxing He ◽

Lei Li ◽

Jie Zhong ◽

Chongqin Zhu ◽

Joseph S. Francisco ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Nitrous Acid ◽

Water Clusters ◽

Ab Initio Molecular Dynamics ◽

Molecular Dynamic Simulations ◽

Global Minima ◽

Dynamic Simulations ◽

Transition State Search ◽

A Chain

Solar emission produces copious nitrosonium ions (NO+) in the D layer of the ionosphere, 60 to 90 km above the Earth’s surface. NO+ is believed to transfer its charge to water clusters in that region, leading to the formation of gaseous nitrous acid (HONO) and protonated water cluster. The dynamics of this reaction at the ionospheric temperature (200–220 K) and the associated mechanistic details are largely unknown. Using ab initio molecular dynamics (AIMD) simulations and transition-state search, key structures of the water hydrates—tetrahydrate NO+(H2O)4 and pentahydrate NO+(H2O)5—are identified and shown to be responsible for HONO formation in the ionosphere. The critical tetrahydrate NO+(H2O)4 exhibits a chain-like structure through which all of the lowest-energy isomers must go. However, most lowest-energy isomers of pentahydrate NO+(H2O)5 can be converted to the HONO-containing product, encountering very low barriers, via a chain-like or a three-armed, star-like structure. Although these structures are not the global minima, at 220 K, most lowest-energy NO+(H2O)4 and NO+(H2O)5 isomers tend to channel through these highly populated isomers toward HONO formation.

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Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities

RSC Advances ◽

10.1039/c6ra12115b ◽

2016 ◽

Vol 6 (68) ◽

pp. 63586-63596 ◽

Cited By ~ 8

Author(s):

Luying Wang ◽

Randall S. Dumont ◽

James M. Dickson

Keyword(s):

Molecular Dynamics ◽

Porous Structure ◽

Molecular Dynamic ◽

Water Transport ◽

Aromatic Polyamide ◽

Molecular Dynamic Simulations ◽

Nanofiltration Membranes ◽

Dynamic Simulations ◽

Dynamics Simulations ◽

Pressure Driven

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

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