Bi-layering at ionic liquid surfaces: a sum-frequency generation vibrational spectroscopy- and molecular dynamics simulation-based study

2020 ◽  
Vol 22 (22) ◽  
pp. 12565-12576
Author(s):  
Takashi Iwahashi ◽  
Tatsuya Ishiyama ◽  
Yasunari Sakai ◽  
Akihiro Morita ◽  
Doseok Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Vibrational Spectroscopy ◽  
Md Simulation ◽  
Layer Structure ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Sum Frequency ◽  
Simulation Based ◽  
Liquid Surfaces

IV-SFG vibrational spectroscopy and MD simulation studies successfully demonstrate the presence of a “head-to-head” bi-layer structure at ionic liquid surfaces.

Reply to the ‘Comment on “Bi-layering at ionic liquid surfaces: a sum-frequency generation vibrational spectroscopy- and molecular dynamics simulation-based study”’ by M. Deutsch, O. M. Magnussen, J. Haddad, D. Pontoni, B. M. Murphy and B. M. Ocko, Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/D0CP04882H

2021 ◽  
Vol 23 (8) ◽  
pp. 5028-5030
Author(s):  
Takashi Iwahashi ◽  
Tatsuya Ishiyama ◽  
Yasunari Sakai ◽  
Akihiro Morita ◽  
Doseok Kim ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Vibrational Spectroscopy ◽  
Md Simulation ◽  
Layer Structure ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Sum Frequency ◽  
Simulation Based ◽  
Liquid Surfaces

IV-SFG vibrational spectroscopy and MD simulation studies successfully demonstrate the presence of a “head-to-head” bi-layer structure at ionic liquid surfaces.

Liquid/liquid interface layering of 1-butanol and [bmim]PF6 ionic liquid: a nonlinear vibrational spectroscopy and molecular dynamics simulation study

2015 ◽  
Vol 17 (38) ◽  
pp. 24587-24597 ◽  
Author(s):  
Takashi Iwahashi ◽  
Tatsuya Ishiyama ◽  
Yasunari Sakai ◽  
Akihiro Morita ◽  
Doseok Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Vibrational Spectroscopy ◽  
Simulation Study ◽  
Md Simulation ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Simulation Studies

IV-SFG vibrational spectroscopy and MD simulation studies reveal a local polar/nonpolar layering structure at the interface of 1-butanol-d9 and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim]PF6).

Comment on “Bi-layering at ionic liquid surfaces: a sum – frequency generation vibrational spectroscopy – and molecular dynamics simulation-based study” by T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim and Y. Ouchi, Phys. Chem. Chem. Phys., 2020, 22, 12565

2021 ◽  
Author(s):  
Moshe Deutsch ◽  
Olaf M. Magnussen ◽  
Julia Haddad ◽  
Diego Pontoni ◽  
Bridget M. Murphy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Surface Structure ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
X Ray ◽  
Sum Frequency ◽  
Simulation Based ◽  
Phys Chem Chem Phys

Serious discrepancies are demonstrated between the proposed mono/bilayer surface structure and X-ray measurements, which rather support a depth-decaying multilayer surface structure.

scholarly journals An electric double layer structure and differential capacitance at the electrode interface of tributylmethylammonium bis(trifluoromethanesulfonyl)amide studied using a molecular dynamics simulation

2020 ◽  
Vol 22 (9) ◽  
pp. 5198-5210 ◽  
Author(s):  
Seiji Katakura ◽  
Naoya Nishi ◽  
Kazuya Kobayashi ◽  
Ken-ichi Amano ◽  
Tetsuo Sakka
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Quaternary Ammonium ◽  
Electric Double Layer ◽  
Layer Structure ◽  
Differential Capacitance ◽  
Dynamics Simulation ◽  
Double Layer Structure ◽  
Electrode Interface

A molecular dynamics simulation at the electrode interface of a quaternary ammonium ionic liquid, tributylmethylammonium bis(trifluoromethanesulfonyl)amide ([N1444+][TFSA−]), has been performed.

Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon–metal potential

Nanoscale ◽  
2016 ◽  
Vol 8 (2) ◽  
pp. 921-929 ◽  
Author(s):  
Ziwei Xu ◽  
Tianying Yan ◽  
Guiwu Liu ◽  
Guanjun Qiao ◽  
Feng Ding
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Large Scale ◽  
Md Simulation ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Single Layer Graphene ◽  
Simulation Based ◽  
Bond Order Potential ◽  
New Generation

A molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential and atomistic details.

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