Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid

Eric D. Hazelbaker; Samir Budhathoki; Aakanksha Katihar; Jindal K. Shah; Edward J. Maginn; Sergey Vasenkov

doi:10.1021/jp304528d

Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid

The Journal of Physical Chemistry B ◽

10.1021/jp304528d ◽

2012 ◽

Vol 116 (30) ◽

pp. 9141-9151 ◽

Cited By ~ 39

Author(s):

Eric D. Hazelbaker ◽

Samir Budhathoki ◽

Aakanksha Katihar ◽

Jindal K. Shah ◽

Edward J. Maginn ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

High Field ◽

Combined Application ◽

Diffusion Nmr ◽

Field Diffusion ◽

Dynamics Simulations

Download Full-text

Influence of confinement in mesoporous silica on diffusion of a mixture of carbon dioxide and an imidazolium-based ionic liquid by high field diffusion NMR

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2014.12.005 ◽

2015 ◽

Vol 206 ◽

pp. 177-183 ◽

Cited By ~ 15

Author(s):

Eric D. Hazelbaker ◽

Rémy Guillet-Nicolas ◽

Matthias Thommes ◽

Freddy Kleitz ◽

Sergey Vasenkov

Keyword(s):

Carbon Dioxide ◽

Ionic Liquid ◽

Mesoporous Silica ◽

High Field ◽

Diffusion Nmr ◽

Field Diffusion

Download Full-text

Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface

The Journal of Physical Chemistry B ◽

10.1021/jp203838j ◽

2011 ◽

Vol 115 (35) ◽

pp. 10488-10499 ◽

Cited By ~ 55

Author(s):

Marcos E. Perez-Blanco ◽

Edward J. Maginn

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Liquid Interface ◽

Dynamics Simulations

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

The Relation of Interface Properties and Bulk Phase Stability: Molecular Dynamics Simulations of Carbon Dioxide

The Journal of Physical Chemistry B ◽

10.1021/jp808789p ◽

2009 ◽

Vol 113 (14) ◽

pp. 4688-4697 ◽

Cited By ~ 22

Author(s):

T. Kraska ◽

F. Römer ◽

A. R. Imre

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Stability ◽

Bulk Phase ◽

Interface Properties ◽

Dynamics Simulations

Download Full-text

Carbon Dioxide Sequestration and Hydrocarbons Recovery in the Gas Rich Shales: An Insight from the Molecular Dynamics Simulations

10.7122/439481-ms ◽

2015 ◽

Cited By ~ 3

Author(s):

Manas Pathak ◽

Gorakh Pawar ◽

Hai Huang ◽

Milind D. Deo

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Carbon Dioxide Sequestration ◽

Dynamics Simulations

Download Full-text

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

Download Full-text