Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations

Christopher Hardacre; John D. Holbrey; Claire L. Mullan; Mark Nieuwenhuyzen; Tristan G. A. Youngs; Daniel T. Bowron

doi:10.1021/jp801801j

Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp801801j ◽

2008 ◽

Vol 112 (27) ◽

pp. 8049-8056 ◽

Cited By ~ 35

Author(s):

Christopher Hardacre ◽

John D. Holbrey ◽

Claire L. Mullan ◽

Mark Nieuwenhuyzen ◽

Tristan G. A. Youngs ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Liquid Structure ◽

Dynamics Simulations

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Liquid Structure and the Ion-Ion Interactions of Ethylammonium Nitrate Ionic Liquid Studied by Large Angle X-Ray Scattering and Molecular Dynamics Simulations

Journal of Computer Chemistry Japan ◽

10.2477/jccj.h2013 ◽

2008 ◽

Vol 7 (4) ◽

pp. 125-134 ◽

Cited By ~ 82

Author(s):

Yasuhiro UMEBAYASHI ◽

Wan-Lin CHUNG ◽

Takushi MITSUGI ◽

Shuhei FUKUDA ◽

Munetaka TAKEUCHI ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Large Angle ◽

Liquid Structure ◽

X Ray ◽

Ion Interactions ◽

X Ray Scattering ◽

Ethylammonium Nitrate ◽

Dynamics Simulations

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Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2008.02.012 ◽

2008 ◽

Vol 143 (1) ◽

pp. 2-7 ◽

Cited By ~ 47

Author(s):

Shuhei Fukuda ◽

Munetaka Takeuchi ◽

Kenta Fujii ◽

Ryo Kanzaki ◽

Toshiyuki Takamuku ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Large Angle ◽

Liquid Structure ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

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Structure and dynamics of biomembranes in room-temperature ionic liquid water solutions studied by neutron scattering and by molecular dynamics simulations

10.1063/1.5039296 ◽

2018 ◽

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Water Solutions ◽

Structure And Dynamics ◽

Dynamics Simulations

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Interfacial Polarization and Ionic Structure at the Ionic Liquid–Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c11232 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2741-2753

Author(s):

Matthew J. Voegtle ◽

Tanmoy Pal ◽

Anuj K. Pennathur ◽

Sevan Menachekanian ◽

Joel G. Patrow ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Liquid Metal ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Interfacial Polarization ◽

Ionic Structure ◽

Metal Interface ◽

Dynamics Simulations

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Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.202000555 ◽

2021 ◽

Vol 22 (4) ◽

pp. 419-429

Author(s):

Tianyuan Hu ◽

Yanlei Wang ◽

Feng Huo ◽

Hongyan He ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Electrolytes ◽

Dynamics Simulations

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Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cellulose ◽

10.1007/s10570-021-03992-7 ◽

2021 ◽

Author(s):

Joel A. Sánchez-Badillo ◽

Marco Gallo ◽

José G. Rutiaga-Quiñones ◽

Pablo López-Albarrán

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Cellulose Iβ ◽

Dynamics Simulations

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Structure and Interactions in Perfluorooctanoate Micellar Solutions Revealed by Small-Angle Neutron Scattering and Molecular Dynamics Simulations Studies: Effect of Urea

Langmuir ◽

10.1021/acs.langmuir.1c00433 ◽

2021 ◽

Vol 37 (17) ◽

pp. 5339-5347

Author(s):

Samhitha Kancharla ◽

Dengpan Dong ◽

Dmitry Bedrov ◽

Marina Tsianou ◽

Paschalis Alexandridis

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Small Angle ◽

Small Angle Neutron Scattering ◽

Micellar Solutions ◽

Dynamics Simulations

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Diffusion of long chain n-alkanes in the metal–organic framework MIL-47(V): A combination of neutron scattering experiments and molecular dynamics simulations

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2012.06.056 ◽

2012 ◽

Vol 164 ◽

pp. 259-265 ◽

Cited By ~ 24

Author(s):

S. Rives ◽

H. Jobic ◽

F. Ragon ◽

T. Devic ◽

C. Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Long Chain ◽

Organic Framework

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Concentration-Dependent Hydrogen Bond Behavior of Ethylammonium Nitrate Protic Ionic Liquid–Water Mixtures Explored by Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00205 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2340-2349 ◽

Cited By ~ 15

Author(s):

Yiping Huang ◽

Zheng Wan ◽

Zhen Yang ◽

Yuanhui Ji ◽

Li Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Protic Ionic Liquid ◽

Bond Behavior ◽

Ethylammonium Nitrate ◽

Dynamics Simulations

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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