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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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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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 ◽

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 ◽

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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Structural changes in the molecular sheets along (hk0) planes derived from cellulose Iβ by molecular dynamics simulations

Cellulose ◽

10.1007/s10570-013-9915-5 ◽

2013 ◽

Vol 20 (3) ◽

pp. 1089-1098 ◽

Author(s):

Hitomi Miyamoto ◽

Chihiro Yamane ◽

Kazuyoshi Ueda

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Changes ◽

Cellulose Iβ ◽

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 ◽

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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Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01043a ◽

2018 ◽

Vol 20 (18) ◽

pp. 13075-13083 ◽

Author(s):

Yasuyuki Yokota ◽

Hiroo Miyamoto ◽

Akihito Imanishi ◽

Jun Takeya ◽

Kouji Inagaki ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Organic Semiconductors ◽

Organic Semiconductor ◽

Dynamic Properties ◽

Semiconductor Interfaces ◽

Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

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Ion–ion interaction in room temperature ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate studied by large angle X-ray scattering experiment and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2008.10.003 ◽

2009 ◽

Vol 147 (1-2) ◽

pp. 77-82 ◽

Author(s):

Ryo Kanzaki ◽

Takushi Mitsugi ◽

Shuhei Fukuda ◽

Kenta Fujii ◽

Munetaka Takeuchi ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Room Temperature ◽

Large Angle ◽

Room Temperature Ionic Liquid ◽

X Ray ◽

X Ray Scattering ◽

Scattering Experiment ◽

Dynamics Simulations

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Interaction of KMP-11 and its mutants with ionic liquid choline dihydrogen phosphate: Multispectroscopic studies aided by docking and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.112475 ◽

2020 ◽

Vol 301 ◽

pp. 112475 ◽

Author(s):

Saumen Saha ◽

Achinta Sannigrahi ◽

Krishnananda Chattopadhyay ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Dihydrogen Phosphate ◽

Dynamics Simulations

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Probing the structural features of the 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquid series using Molecular Dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2015.04.014 ◽

2015 ◽

Vol 210 ◽

pp. 257-263 ◽

Author(s):

Karina Shimizu ◽

José N. Canongia Lopes

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Structural Features ◽

Dynamics Simulations

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