Microheterogeneities in Ionic-Liquid-Methanol Solutions Studied by FTIR Spectroscopy, DFT Calculations and Molecular Dynamics Simulations

Christian Roth; Andreas Appelhagen; Niels Jobst; Ralf Ludwig

doi:10.1002/cphc.201101022

Microheterogeneities in Ionic-Liquid-Methanol Solutions Studied by FTIR Spectroscopy, DFT Calculations and Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.201101022 ◽

2012 ◽

Vol 13 (7) ◽

pp. 1708-1717 ◽

Cited By ~ 35

Author(s):

Christian Roth ◽

Andreas Appelhagen ◽

Niels Jobst ◽

Ralf Ludwig

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Ftir Spectroscopy ◽

Methanol Solutions ◽

Dynamics Simulations

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Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Current Applied Physics ◽

10.1016/j.cap.2021.05.001 ◽

2021 ◽

Author(s):

Liangzhao Li

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Polylactic Acid ◽

Reactive Molecular 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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Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127056 ◽

2020 ◽

Vol 1200 ◽

pp. 127056 ◽

Cited By ~ 5

Author(s):

Mahmoud K. Abdel-Latif ◽

H.R. Abd El-Mageed ◽

Hussein S. Mohamed ◽

F.M. Mustafa

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Solvation Effect ◽

Td Dft ◽

Dynamics Simulations

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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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Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy

ChemPhysChem ◽

10.1002/cphc.201200026 ◽

2012 ◽

Vol 13 (7) ◽

pp. 1687-1700 ◽

Cited By ~ 64

Author(s):

Fehmi Bardak ◽

Dong Xiao ◽

Larry G. Hines ◽

Pillhun Son ◽

Richard A. Bartsch ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Kerr Effect ◽

Liquid Mixtures ◽

Optical Kerr Effect ◽

Dynamics Simulations ◽

Nanostructural Organization

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The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413611 ◽

2021 ◽

pp. 413611

Author(s):

Hossein Nourmohamadi ◽

Mehdi D. Esrafili ◽

Valeh Aghazadeh ◽

Bahram Rezai

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Elemental Sulfur ◽

Passive Layer ◽

Adsorption Behavior ◽

Dynamics Simulations

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Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization – Insight from DFT calculations, molecular docking and molecular dynamics simulations

Tuberculosis ◽

10.1016/j.tube.2020.101920 ◽

2020 ◽

Vol 121 ◽

pp. 101920 ◽

Cited By ~ 3

Author(s):

Olayinka I. Akinpelu ◽

Monsurat M. Lawal ◽

Hezekiel M. Kumalo ◽

Ndumiso N. Mhlongo

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Fusidic Acid ◽

Drug Repurposing ◽

Potential Inhibitor ◽

Dynamics Simulations

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Molecular Response of 1-Butyl-3-Methylimidazolium Dicyanamide Ionic Liquid at the Graphene Electrode Interface Investigated by Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b08736 ◽

2015 ◽

Vol 119 (46) ◽

pp. 26009-26019 ◽

Cited By ~ 35

Author(s):

Siyun Xu ◽

Sirui Xing ◽

Shin-Shem Pei ◽

Vladislav Ivaništšev ◽

Ruth Lynden-Bell ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Sum Frequency Generation ◽

Molecular Response ◽

Sum Frequency ◽

Graphene Electrode ◽

Sum Frequency Generation Spectroscopy ◽

Electrode Interface ◽

Dynamics Simulations

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