Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

Li, Song; Bañuelos, José Leobardo; Zhang, Pengfei; Feng, Guang; Dai, Sheng; Rother, Gernot; Cummings, Peter T.

doi:10.1039/C4SM01742K

Title: Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Soft Matter

DOI:https://doi.org/10.1039/C4SM01742K· OSTI ID:1386346

Li, Song ^[1]; Bañuelos, José Leobardo ^[2]; Zhang, Pengfei ^[3]; Feng, Guang ^[4]; Dai, Sheng ^[5]; Rother, Gernot ^[3]; Cummings, Peter T. ^[1]

Department of Chemical and Biomolecular Engineering; Vanderbilt University; Nashville, USA
ISIS Facility; STFC Rutherford Appleton Laboratory; Oxford, UK; Chemical Sciences Division; Oak Ridge National Laboratory
Chemical Sciences Division; Oak Ridge National Laboratory; Oak Ridge, USA
State Key Laboratory of Coal Combustion; School of Energy and Power Engineering; Huazhong University of Science and Technology; Wuhan 430074, China
Chemical Sciences Division; Oak Ridge National Laboratory; Oak Ridge, USA; Department of Chemistry; University of Tennessee

Effects of temperature on structural heterogeneity of dicationic ionic liquids were reported by integrated small/wide-angle X-ray scattering and molecular dynamics simulation.

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: ERKCC61

OSTI ID:: 1386346

Journal Information:: Soft Matter, Vol. 10, Issue 45; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia; ISSN 1744-683X

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (35)

Modeling Ionic Liquids Using a Systematic All-Atom Force Field Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H. The Journal of Physical Chemistry B, Vol. 108, Issue 6 https://doi.org/10.1021/jp0362133	journal	February 2004
Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals Ji, Yumeng; Shi, Rui; Wang, Yanting The Journal of Physical Chemistry B, Vol. 117, Issue 4 https://doi.org/10.1021/jp310231f	journal	January 2013
SAXS anti-peaks reveal the length-scales of dual positive–negative and polar–apolar ordering in room-temperature ionic liquids Kashyap, Hemant K.; Hettige, Jeevapani J.; Annapureddy, Harsha V. R. Chemical Communications, Vol. 48, Issue 42 https://doi.org/10.1039/c2cc30609c	journal	January 2012
Molecular Dynamic Simulation of Dicationic Ionic Liquids: Effects of Anions and Alkyl Chain Length on Liquid Structure and Diffusion Yeganegi, Saeid; Soltanabadi, Azim; Farmanzadeh, Davood The Journal of Physical Chemistry B, Vol. 116, Issue 37 https://doi.org/10.1021/jp3059933	journal	September 2012
Temperature-dependent structure of ionic liquids: X-ray scattering and simulations Kashyap, Hemant K.; Santos, Cherry S.; Annapureddy, Harsha V. R. Faraday Discuss., Vol. 154 https://doi.org/10.1039/C1FD00059D	journal	January 2012
GROMACS: A message-passing parallel molecular dynamics implementation Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Computer Physics Communications, Vol. 91, Issue 1-3 https://doi.org/10.1016/0010-4655(95)00042-E	journal	September 1995
LINCS: A linear constraint solver for molecular simulations Hess, Berk; Bekker, Henk; Berendsen, Herman J. C. Journal of Computational Chemistry, Vol. 18, Issue 12 https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H	journal	September 1997
Comparison between Dicationic and Monocationic Ionic Liquids: Liquid Density, Thermal Properties, Surface Tension, and Shear Viscosity Shirota, Hideaki; Mandai, Toshihiko; Fukazawa, Hiroki Journal of Chemical & Engineering Data, Vol. 56, Issue 5 https://doi.org/10.1021/je2000183	journal	May 2011
Using Geminal Dicationic Ionic Liquids as Solvents for High-Temperature Organic Reactions Han, Xinxin; Armstrong, Daniel W. Organic Letters, Vol. 7, Issue 19 https://doi.org/10.1021/ol051637w	journal	September 2005
Tail Aggregation and Domain Diffusion in Ionic Liquids Wang, Yanting; Voth, Gregory A. The Journal of Physical Chemistry B, Vol. 110, Issue 37 https://doi.org/10.1021/jp063199w	journal	September 2006
Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series Shimizu, Karina; Bernardes, Carlos E. S.; Canongia Lopes, José N. The Journal of Physical Chemistry B, Vol. 118, Issue 2 https://doi.org/10.1021/jp409987d	journal	January 2014
The Electrical Double Layer of Dicationic Ionic Liquids at Onion-like Carbon Surface Li, Song; Van Aken, Katherine L.; McDonough, John K. The Journal of Physical Chemistry C, Vol. 118, Issue 8 https://doi.org/10.1021/jp409888f	journal	February 2014
Supercapacitive properties of activated carbon electrode in organic electrolytes containing single- and double-cationic liquid salts Cho, Won-Je; Yeom, Chul Gi; Kim, Byung Chul Electrochimica Acta, Vol. 89 https://doi.org/10.1016/j.electacta.2012.10.085	journal	February 2013
Unique Spatial Heterogeneity in Ionic Liquids Wang, Yanting; Voth, Gregory A. Journal of the American Chemical Society, Vol. 127, Issue 35 https://doi.org/10.1021/ja053796g	journal	September 2005
Nanoscale Segregation in Room Temperature Ionic Liquids ^† Triolo, Alessandro; Russina, Olga; Bleif, Hans-Jurgen The Journal of Physical Chemistry B, Vol. 111, Issue 18 https://doi.org/10.1021/jp067705t	journal	May 2007
The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations Zhang, Yong; Maginn, Edward J. Physical Chemistry Chemical Physics, Vol. 14, Issue 35 https://doi.org/10.1039/c2cp41964e	journal	January 2012
Dicationic versus Monocationic Ionic Liquids: Distinctive Ionic Dynamics and Dynamical Heterogeneity Ishida, Tateki; Shirota, Hideaki The Journal of Physical Chemistry B, Vol. 117, Issue 4 https://doi.org/10.1021/jp3110425	journal	January 2013
Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide: X ray scattering and simulations Santos, Cherry S.; Annapureddy, Harsha V. R.; Murthy, N. Sanjeeva The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3526958	journal	February 2011
Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids Borodin, Oleg; Gorecki, W.; Smith, Grant D. The Journal of Physical Chemistry B, Vol. 114, Issue 20 https://doi.org/10.1021/jp911950q	journal	May 2010
What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids? Annapureddy, Harsha V. R.; Kashyap, Hemant K.; De Biase, Pablo M. The Journal of Physical Chemistry B, Vol. 114, Issue 50 https://doi.org/10.1021/jp108545z	journal	December 2010
Alkyl Chain Length and Temperature Effects on Structural Properties of Pyrrolidinium-Based Ionic Liquids: A Combined Atomistic Simulation and Small-Angle X-ray Scattering Study Li, Song; Bañuelos, José Leobardo; Guo, Jianchang The Journal of Physical Chemistry Letters, Vol. 3, Issue 1 https://doi.org/10.1021/jz2013209	journal	December 2011
Structure and Properties of High Stability Geminal Dicationic Ionic Liquids Anderson, Jared L.; Ding, Rongfang; Ellern, Arkady Journal of the American Chemical Society, Vol. 127, Issue 2 https://doi.org/10.1021/ja046521u	journal	January 2005
Morphology of 1-alkyl-3-methylimidazolium hexafluorophosphate room temperature ionic liquids Triolo, Alessandro; Russina, Olga; Fazio, Barbara Chemical Physics Letters, Vol. 457, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.04.027	journal	May 2008
Dicationic ionic liquids as lubricants Pagano, F.; Gabler, C.; Zare, P. Proceedings of the Institution of Mechanical Engineers, Part J: Journal of Engineering Tribology, Vol. 226, Issue 11 https://doi.org/10.1177/1350650112458873	journal	September 2012
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Diffusion in ionic liquids: the interplay between molecular structure and dynamics Sangoro, J. R.; Iacob, C.; Naumov, S. Soft Matter, Vol. 7, Issue 5 https://doi.org/10.1039/c0sm01404d	journal	January 2011
Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains Bernardes, Carlos E. S.; Shimizu, Karina; Lobo Ferreira, Ana I. M. C. The Journal of Physical Chemistry B, Vol. 118, Issue 24 https://doi.org/10.1021/jp502968u	journal	June 2014
Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate Zhao, Wei; Leroy, Frédéric; Heggen, Berit Journal of the American Chemical Society, Vol. 131, Issue 43 https://doi.org/10.1021/ja906337p	journal	November 2009
Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids Li, Song; Feng, Guang; Bañuelos, José Leobardo The Journal of Physical Chemistry C, Vol. 117, Issue 35 https://doi.org/10.1021/jp406381g	journal	August 2013
Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study Bhargava, B. Lokegowda; Devane, Russell; Klein, Michael L. Soft Matter, Vol. 3, Issue 11 https://doi.org/10.1039/b710801j	journal	January 2007
Anions, the Reporters of Structure in Ionic Liquids Hettige, Jeevapani J.; Kashyap, Hemant K.; Annapureddy, Harsha V. R. The Journal of Physical Chemistry Letters, Vol. 4, Issue 1 https://doi.org/10.1021/jz301866f	journal	December 2012
Dicationic Ionic Liquids as Environmentally Benign Catalysts for Biodiesel Synthesis Fang, Dong; Yang, Jinming; Jiao, Changmei ACS Catalysis, Vol. 1, Issue 1 https://doi.org/10.1021/cs100026q	journal	December 2010
Communication: X-ray scattering from ionic liquids with pyrrolidinium cations Santos, Cherry S.; Murthy, N. Sanjeeva; Baker, Gary A. The Journal of Chemical Physics, Vol. 134, Issue 12 https://doi.org/10.1063/1.3569131	journal	March 2011
Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase Bodo, E.; Chiricotto, M.; Caminiti, R. The Journal of Physical Chemistry B, Vol. 115, Issue 49 https://doi.org/10.1021/jp205514w	journal	December 2011

Similar Records

Toward Understanding the Structural Heterogeneity and Ion Pair Stability in Dicationic Ionic Liquids

Journal Article · Tue Sep 23 00:00:00 EDT 2014 · Soft Matter · OSTI ID:1386346

Li, S.; Banuelos, J. L.; Zhang, P.; +4 more

Interfaces of dicationic ionic liquids and graphene: a molecular dynamics simulation study

Journal Article · Thu Jun 12 00:00:00 EDT 2014 · Journal of Physics. Condensed Matter · OSTI ID:1386346

Li, Song; Feng, Guang; Cummings, Peter T.

Toward Understanding the Structural Heterogeneity and Ion Pair Stability in Dicationic Ionic Liquids

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Soft Matter · OSTI ID:1386346

Li, Song; Banuelos, Jose Leo; Zhang, Pengfei; +4 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalysis (heterogeneous)
solar (fuels)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
electrodes - solar
mechanical behavior
charge transport
materials and chemistry by design
synthesis (novel materials)

Title: Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids

Citation Formats

References (35)

Similar Records

Related Subjects