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

2015 ◽  
Vol 17 (18) ◽  
pp. 12222-12227 ◽  
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.

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

2014 ◽  
Vol 43 (14) ◽  
pp. 4940-4952 ◽  
Author(s):  
András Stirling ◽  
Nisanth N. Nair ◽  
Agustí Lledós ◽  
Gregori Ujaque
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Molecular Dynamic ◽  
Homogeneous Catalysis ◽  
Experimental Results ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Treatment ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

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

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

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
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.

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

2016 ◽  
Vol 113 (17) ◽  
pp. 4629-4633 ◽  
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.

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

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
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.

Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor

2017 ◽  
Vol 19 (35) ◽  
pp. 23924-23933 ◽  
Author(s):  
Qingyu Liu ◽  
Fang Zuo ◽  
Zhigang Zhao ◽  
Junxian Chen ◽  
Dingguo Xu
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamic ◽  
Sensor System ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Competition Mechanism ◽  
Binding Competition ◽  
System P ◽  
Displacement Assay

Molecular dynamic simulations were applied to address the binding competition mechanism in an IDA based LC sensor system.

Molecular dynamics study on cold-welding of 3D nanoporous composite structures

2018 ◽  
Vol 20 (17) ◽  
pp. 12288-12294 ◽  
Author(s):  
Hongjian Zhou ◽  
Jiejie Li ◽  
Yuehui Xian ◽  
Runni Wu ◽  
Guoming Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Composite Structures ◽  
Molecular Dynamic Simulations ◽  
Cold Welding ◽  
Dynamic Simulations ◽  
Effects Of Temperature

Molecular dynamic simulations were used to explore the effects of temperature on cold-welding of nanoporous composite structures.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer–template interactions in imprinting of 1,2,3-trichlorobenzene

2014 ◽  
Vol 12 (5) ◽  
pp. 844-853 ◽  
Author(s):  
Dougal Cleland ◽  
Gustaf D. Olsson ◽  
Björn C. G. Karlsson ◽  
Ian A. Nicholls ◽  
Adam McCluskey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Molecularly Imprinted Polymers ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Design And Synthesis

Molecular dynamic simulations identify MeOH as disrupting the FM–T interactions and reducing imprinting efficacy with 1,2,3-trichlorobenzene (2).

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

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