Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes

Jeffrey K. Clark II; Bradley F. Habenicht; Stephen J. Paddison

doi:10.1039/c4cp01066c

Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01066c ◽

2014 ◽

Vol 16 (31) ◽

pp. 16465-16479 ◽

Cited By ~ 7

Author(s):

Jeffrey K. Clark II ◽

Bradley F. Habenicht ◽

Stephen J. Paddison

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Surface Chemistry ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Triflic Acid ◽

Proton Dissociation ◽

Dynamics Simulations

AIMD simulations were performed to explore proton dissociation and transfer of triflic acid at low hydration levels confined within carbon nanotubes with different surface chemistry and channel dimensions.

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Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00415a ◽

2014 ◽

Vol 16 (33) ◽

pp. 17756 ◽

Cited By ~ 26

Author(s):

Jeffrey K. Clark II ◽

Stephen J. Paddison

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Release of chemisorbed hydrogen from carbon nanotubes: Insights from ab-initio molecular dynamics simulations

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.07.009 ◽

2017 ◽

Vol 42 (33) ◽

pp. 21191-21197 ◽

Cited By ~ 1

Author(s):

Francesco Mercuri

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00130a ◽

2010 ◽

Vol 12 (31) ◽

pp. 8728 ◽

Cited By ~ 42

Author(s):

Bradley F. Habenicht ◽

Stephen J. Paddison ◽

Mark E. Tuckerman

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Perfluorosulfonic Acid ◽

Functionalized Carbon Nanotubes ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Cited By ~ 10

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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