Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Structure of cyano-anion ionic liquids: X-ray scattering and simulations

Abstract

Ionic liquids with cyano anions have long been used because of their unique combination of low-melting temperatures, reduced viscosities, and increased conductivities. Recently we showed that cyano anions in ionic liquids are particularly interesting for their potential use as electron donors to excited state photo-acceptors [B. Wu et al., J. Phys. Chem. B 119, 14790–14799 (2015)]. Here we report on bulk structural and quantum mechanical results for a series of ionic liquids based on the 1-ethyl-3-methylimidazolium cation, paired with the following five cyano anions: SeCN-, SCN-, N(CN)$$-\atop{2}$$, C(CN)$$-\atop{3}$$, and B(CN)$$-\atop{4}$$. By combining molecular dynamics simulations, high-energy X-ray scattering measurements, and periodic boundary condition DFT calculations, we are able to obtain a comprehensive description of the liquid landscape as well as the nature of the HOMO-LUMO states for these ionic liquids in the condensed phase. Features in the structure functions for these ionic liquids are somewhat different than the commonly observed adjacency, charge-charge, and polarity peaks, especially for the bulkiest B(CN)$$-\atop{4}$$ anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im$$+\atop{2,1}$$/B(CN)$$-\atop{4}$$ is cationic.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3];  [3];  [2];  [1];  [3]
+ Show Author Affiliations
  1. Univ. of Iowa, Iowa City, IA (United States). Dept. of Chemistry
  2. Univ. of Sao Paulo (Brazil). Inst. of Chemistry and Lab. of Theoretical Molecular Spectroscopy
  3. Rutgers Univ., Piscataway, NJ (United States). Dept. of Chemistry and Chemical Biology
Publication Date:
Research Org.:
Rutgers Univ., Piscataway, NJ (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; São Paulo Research Foundation (FAPESP); National Council for Scientific and Technological Development (CNPq)
Contributing Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
OSTI Identifier:
1467832
Alternate Identifier(s):
OSTI ID: 1262102
Grant/Contract Number:  
SC0001780; SC0008644; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electrochemistry; hydrogen bonding; x-ray scattering; carbon; ionic liquids; quartz; ab initio calculations; viscosity; boundary value problems; molecular dynamics; calculated electrochemical potential window

Citation Formats

Dhungana, Kamal B., Faria, Luiz F. O., Wu, Boning, Liang, Min, Ribeiro, Mauro C. C., Margulis, Claudio J., and Castner, Edward W. Structure of cyano-anion ionic liquids: X-ray scattering and simulations. United States: N. p., 2016. Web. doi:10.1063/1.4955186.
Copy to clipboard
Dhungana, Kamal B., Faria, Luiz F. O., Wu, Boning, Liang, Min, Ribeiro, Mauro C. C., Margulis, Claudio J., & Castner, Edward W. Structure of cyano-anion ionic liquids: X-ray scattering and simulations. United States. https://doi.org/10.1063/1.4955186
Copy to clipboard
Dhungana, Kamal B., Faria, Luiz F. O., Wu, Boning, Liang, Min, Ribeiro, Mauro C. C., Margulis, Claudio J., and Castner, Edward W. Wed . "Structure of cyano-anion ionic liquids: X-ray scattering and simulations". United States. https://doi.org/10.1063/1.4955186. https://www.osti.gov/servlets/purl/1467832.
Copy to clipboard
@article{osti_1467832,
title = {Structure of cyano-anion ionic liquids: X-ray scattering and simulations},
author = {Dhungana, Kamal B. and Faria, Luiz F. O. and Wu, Boning and Liang, Min and Ribeiro, Mauro C. C. and Margulis, Claudio J. and Castner, Edward W.},
abstractNote = {Ionic liquids with cyano anions have long been used because of their unique combination of low-melting temperatures, reduced viscosities, and increased conductivities. Recently we showed that cyano anions in ionic liquids are particularly interesting for their potential use as electron donors to excited state photo-acceptors [B. Wu et al., J. Phys. Chem. B 119, 14790–14799 (2015)]. Here we report on bulk structural and quantum mechanical results for a series of ionic liquids based on the 1-ethyl-3-methylimidazolium cation, paired with the following five cyano anions: SeCN-, SCN-, N(CN)$-\atop{2}$, C(CN)$-\atop{3}$, and B(CN)$-\atop{4}$. By combining molecular dynamics simulations, high-energy X-ray scattering measurements, and periodic boundary condition DFT calculations, we are able to obtain a comprehensive description of the liquid landscape as well as the nature of the HOMO-LUMO states for these ionic liquids in the condensed phase. Features in the structure functions for these ionic liquids are somewhat different than the commonly observed adjacency, charge-charge, and polarity peaks, especially for the bulkiest B(CN)$-\atop{4}$ anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im$+\atop{2,1}$/B(CN)$-\atop{4}$ is cationic.},
doi = {10.1063/1.4955186},
journal = {Journal of Chemical Physics},
number = 2,
volume = 145,
place = {United States},
year = {Wed Jul 13 00:00:00 EDT 2016},
month = {Wed Jul 13 00:00:00 EDT 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4955186
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 52 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Communication: Anomalous temperature dependence of the intermediate range order in phosphonium ionic liquids
journal, March 2014

  • Hettige, Jeevapani J.; Kashyap, Hemant K.; Margulis, Claudio J.
  • The Journal of Chemical Physics, Vol. 140, Issue 11
  • DOI: 10.1063/1.4867900

Modeling Ionic Liquids Using a Systematic All-Atom Force Field
journal, February 2004

  • Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 6
  • DOI: 10.1021/jp0362133

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ionic Liquids Based on Imidazolium and Pyrrolidinium Salts of the Tricyanomethanide Anion
journal, January 2004

  • Forsyth, Stewart A.; Batten, Stuart R.; Dai, Qing
  • Australian Journal of Chemistry, Vol. 57, Issue 2
  • DOI: 10.1071/CH03245

Anions for Lithium Battery Electrolytes: A Spectroscopic and Theoretical Study of the B(CN)[sub 4][sup −] Anion of the Ionic Liquid C[sub 2[sup mim]][B(CN)[sub 4]]
journal, January 2008

  • Scheers, Johan; Johansson, Patrik; Jacobsson, Per
  • Journal of The Electrochemical Society, Vol. 155, Issue 9
  • DOI: 10.1149/1.2943214

Systematic Study of the Thermophysical Properties of Imidazolium-Based Ionic Liquids with Cyano-Functionalized Anions
journal, August 2013

  • Neves, Catarina M. S. S.; Kurnia, Kiki Adi; Coutinho, João A. P.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 35
  • DOI: 10.1021/jp405913b

Ionic Liquids for Electrolyte-Gating of ZnO Field-Effect Transistors
journal, June 2012

  • Thiemann, S.; Sachnov, S.; Porscha, S.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 25
  • DOI: 10.1021/jp3024233

Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies
journal, January 2008

Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
journal, August 2011

  • Wendler, Katharina; Zahn, Stefan; Dommert, Florian
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200375v

Tail Aggregation and Domain Diffusion in Ionic Liquids
journal, September 2006

  • Wang, Yanting; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 37
  • DOI: 10.1021/jp063199w

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008

  • Hess, Berk; Kutzner, Carsten; van der Spoel, David
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 3
  • DOI: 10.1021/ct700301q

Density-functional method for very large systems with LCAO basis sets
journal, January 1997

Application of Ionic Liquids Containing Tricyanomethanide [C(CN) 3 ] − or Tetracyanoborate [B(CN) 4 ] − Anions in Dye-Sensitized Solar Cells
journal, November 2011

  • Marszalek, Magdalena; Fei, Zhaofu; Zhu, Dun-Ru
  • Inorganic Chemistry, Vol. 50, Issue 22
  • DOI: 10.1021/ic201513m

Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids
journal, February 2016

1-Ethyl-3-methylimidazolium Based Ionic Liquids Containing Cyano Groups:  Synthesis, Characterization, and Crystal Structure
journal, February 2004

  • Yoshida, Yukihiro; Muroi, Koji; Otsuka, Akihiro
  • Inorganic Chemistry, Vol. 43, Issue 4
  • DOI: 10.1021/ic035045q

Unique Spatial Heterogeneity in Ionic Liquids
journal, September 2005

  • Wang, Yanting; Voth, Gregory A.
  • Journal of the American Chemical Society, Vol. 127, Issue 35
  • DOI: 10.1021/ja053796g

Photoinduced Bimolecular Electron Transfer from Cyano Anions in Ionic Liquids
journal, November 2015

  • Wu, Boning; Liang, Min; Maroncelli, Mark
  • The Journal of Physical Chemistry B, Vol. 119, Issue 46
  • DOI: 10.1021/acs.jpcb.5b09216

A Tale of Two Ions:  The Conformational Landscapes of Bis(trifluoromethanesulfonyl)amide and N , N -Dialkylpyrrolidinium
journal, February 2008

  • Canongia Lopes, José N.; Shimizu, Karina; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 5
  • DOI: 10.1021/jp076997a

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies
journal, May 2014

  • Zhang, Yong; Shi, Chaojun; Brennecke, Joan F.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 23
  • DOI: 10.1021/jp5034257

Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate
journal, March 2012

Pronounced sponge-like nanostructure in propylammonium nitrate
journal, January 2011

  • Hayes, Robert; Imberti, Silvia; Warr, Gregory G.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 30
  • DOI: 10.1039/c1cp21080g

Pronounced Structure in Confined Aprotic Room-Temperature Ionic Liquids
journal, May 2009

  • Hayes, Robert; El Abedin, Sherif Zein; Atkin, Rob
  • The Journal of Physical Chemistry B, Vol. 113, Issue 20
  • DOI: 10.1021/jp902837s

Heterogeneous Slow Dynamics of Imidazolium-Based Ionic Liquids Studied by Neutron Spin Echo
journal, February 2013

  • Kofu, Maiko; Nagao, Michihiro; Ueki, Takeshi
  • The Journal of Physical Chemistry B, Vol. 117, Issue 9
  • DOI: 10.1021/jp312608r

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid
journal, June 2012

Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide: X ray scattering and simulations
journal, February 2011

  • Santos, Cherry S.; Annapureddy, Harsha V. R.; Murthy, N. Sanjeeva
  • The Journal of Chemical Physics, Vol. 134, Issue 6
  • DOI: 10.1063/1.3526958

Dry Excess Electrons in Room-Temperature Ionic Liquids
journal, December 2011

  • Margulis, Claudio J.; Annapureddy, Harsha V. R.; De Biase, Pablo M.
  • Journal of the American Chemical Society, Vol. 133, Issue 50
  • DOI: 10.1021/ja203412v

How Does the Ionic Liquid Organizational Landscape Change when Nonpolar Cationic Alkyl Groups Are Replaced by Polar Isoelectronic Diethers?
journal, January 2013

  • Kashyap, Hemant K.; Santos, Cherry S.; Daly, Ryan P.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 4
  • DOI: 10.1021/jp311032p

Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study
journal, January 2004

  • Urahata, Sérgio M.; Ribeiro, Mauro C. C.
  • The Journal of Chemical Physics, Vol. 120, Issue 4
  • DOI: 10.1063/1.1635356

Neutron diffraction by germania, silica and radiation-damaged silica glasses
journal, February 1969

Physical trends and structural features in organic salts of the thiocyanate anion
journal, October 2002

  • Pringle, Jennifer M.; Golding, Jake; Forsyth, Craig M.
  • Journal of Materials Chemistry, Vol. 12, Issue 12
  • DOI: 10.1039/b208372h

The SIESTA method; developments and applicability
journal, January 2008

Dynamics of Excess Electronic Charge in Aliphatic Ionic Liquids Containing the Bis(trifluoromethylsulfonyl)amide Anion
journal, November 2013

  • Xu, Changhui; Durumeric, Aleksander; Kashyap, Hemant K.
  • Journal of the American Chemical Society, Vol. 135, Issue 46
  • DOI: 10.1021/ja409338z

Modern Room Temperature Ionic Liquids, a Simple Guide to Understanding Their Structure and How It May Relate to Dynamics
journal, August 2015

  • Araque, Juan C.; Hettige, Jeevapani J.; Margulis, Claudio J.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 40
  • DOI: 10.1021/acs.jpcb.5b05506

What is the Origin of the Prepeak in the X-ray Scattering of Imidazolium-Based Room-Temperature Ionic Liquids?
journal, December 2010

  • Annapureddy, Harsha V. R.; Kashyap, Hemant K.; De Biase, Pablo M.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 50
  • DOI: 10.1021/jp108545z

Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide
journal, April 2008

  • Fujii, Kenta; Soejima, Yasufumi; Kyoshoin, Yasuhiro
  • The Journal of Physical Chemistry B, Vol. 112, Issue 14
  • DOI: 10.1021/jp7105499

Nanoscale organization in piperidinium-based room temperature ionic liquids
journal, April 2009

  • Triolo, Alessandro; Russina, Olga; Fazio, Barbara
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3119977

Application of 1-ethyl-3-methylimidazolium thiocyanate to the electrolyte of electrochemical double layer capacitors
journal, November 2006

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
journal, June 2011

  • Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi
  • Chemistry of Materials, Vol. 23, Issue 11
  • DOI: 10.1021/cm200679y

Organic Dye-Sensitized Ionic Liquid Based Solar Cells: Remarkable Enhancement in Performance through Molecular Design of Indoline Sensitizers
journal, February 2008

  • Kuang, Daibin; Uchida, Satoshi; Humphry-Baker, Robin
  • Angewandte Chemie International Edition, Vol. 47, Issue 10
  • DOI: 10.1002/anie.200705225

PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
journal, July 2004

  • Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L.
  • Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678
  • DOI: 10.1107/S0021889804011744

Voids, Layers, and the First Sharp Diffraction Peak in ZnCl 2
journal, January 1998

Accounting for the Unique, Doubly Dual Nature of Ionic Liquids from a Molecular Thermodynamic and Modeling Standpoint
journal, November 2007

  • Rebelo, Luís Paulo N.; Lopes, José N. Canongia; Esperança, José M. S. S.
  • Accounts of Chemical Research, Vol. 40, Issue 11
  • DOI: 10.1021/ar7000556

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Energy applications of ionic liquids
journal, January 2014

  • MacFarlane, Douglas R.; Tachikawa, Naoki; Forsyth, Maria
  • Energy Environ. Sci., Vol. 7, Issue 1
  • DOI: 10.1039/C3EE42099J

Inorganic salts in purely ionic liquid media: the development of high ionicity ionic liquids (HIILs)
journal, January 2012

  • Pereiro, Ana B.; Araújo, João M. M.; Oliveira, Filipe S.
  • Chemical Communications, Vol. 48, Issue 30
  • DOI: 10.1039/c2cc30374d

New Frontiers in Materials Science Opened by Ionic Liquids
journal, March 2010

  • Torimoto, Tsukasa; Tsuda, Tetsuya; Okazaki, Ken-ichi
  • Advanced Materials, Vol. 22, Issue 11
  • DOI: 10.1002/adma.200902184

Nanostructural Organization in Ionic Liquids
journal, February 2006

  • Canongia Lopes, José N. A.; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 7
  • DOI: 10.1021/jp056006y

Structure and Nanostructure in Ionic Liquids
journal, June 2015

  • Hayes, Robert; Warr, Gregory G.; Atkin, Rob
  • Chemical Reviews, Vol. 115, Issue 13
  • DOI: 10.1021/cr500411q

Anions, the Reporters of Structure in Ionic Liquids
journal, December 2012

  • Hettige, Jeevapani J.; Kashyap, Hemant K.; Annapureddy, Harsha V. R.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
  • DOI: 10.1021/jz301866f

On the Structure and Dynamics of Ionic Liquids
journal, February 2004

  • Del Pópolo, Mario G.; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 5
  • DOI: 10.1021/jp0364699

Communication: X-ray scattering from ionic liquids with pyrrolidinium cations
journal, March 2011

  • Santos, Cherry S.; Murthy, N. Sanjeeva; Baker, Gary A.
  • The Journal of Chemical Physics, Vol. 134, Issue 12
  • DOI: 10.1063/1.3569131

Thermal Properties of Cyano-Based Ionic Liquids
journal, July 2013

  • Navarro, Pablo; Larriba, Marcos; Rojo, Ester
  • Journal of Chemical & Engineering Data, Vol. 58, Issue 8
  • DOI: 10.1021/je400140n

Experimental evidences for molecular origin of low- Q peak in neutron/x-ray scattering of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ionic liquids
journal, December 2011

  • Fujii, Kenta; Kanzaki, Ryo; Takamuku, Toshiyuki
  • The Journal of Chemical Physics, Vol. 135, Issue 24
  • DOI: 10.1063/1.3672097

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

SAXS anti-peaks reveal the length-scales of dual positive–negative and polar–apolar ordering in room-temperature ionic liquids
journal, January 2012

  • Kashyap, Hemant K.; Hettige, Jeevapani J.; Annapureddy, Harsha V. R.
  • Chemical Communications, Vol. 48, Issue 42
  • DOI: 10.1039/c2cc30609c

Mesoscopic Structural Heterogeneities in Room-Temperature Ionic Liquids
journal, December 2011

  • Russina, Olga; Triolo, Alessandro; Gontrani, Lorenzo
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 1
  • DOI: 10.1021/jz201349z

Ionic liquids based on imidazolium, ammonium and pyrrolidinium salts of the dicyanamide anion
journal, July 2002

  • MacFarlane, D. R.; Forsyth, S. A.; Golding, J.
  • Green Chemistry, Vol. 4, Issue 5
  • DOI: 10.1039/b205641k

Temperature-dependent structure of ionic liquids: X-ray scattering and simulations
journal, January 2012

  • Kashyap, Hemant K.; Santos, Cherry S.; Annapureddy, Harsha V. R.
  • Faraday Discuss., Vol. 154
  • DOI: 10.1039/C1FD00059D

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

  • Darden, Tom; York, Darrin; Pedersen, Lee
  • The Journal of Chemical Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.464397

A molecular dynamics simulation interpretation of neutron and x-ray diffraction measurements on single phase Y 2 O 3 –Al 2 O 3 glasses
journal, April 2009

Liquid Structure and the Ion-Ion Interactions of Ethylammonium Nitrate Ionic Liquid Studied by Large Angle X-Ray Scattering and Molecular Dynamics Simulations
journal, January 2008

  • Umebayashi, Yasuhiro; Chung, Wan-Lin; Mitsugi, Takushi
  • Journal of Computer Chemistry, Japan, Vol. 7, Issue 4
  • DOI: 10.2477/jccj.H2013

Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

  • Soler, José M.; Artacho, Emilio; Gale, Julian D.
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 11
  • DOI: 10.1088/0953-8984/14/11/302

Energy applications of ionic liquids
journal, January 2009

  • Wishart, James F.
  • Energy & Environmental Science, Vol. 2, Issue 9
  • DOI: 10.1039/b906273d

Ionic Liquids: Structure and Photochemical Reactions
journal, May 2011

Investigation of ionic liquids as electrolytes for carbon nanotube electrodes
journal, January 2004

Molecular Force Field for Ionic Liquids III:  Imidazolium, Pyridinium, and Phosphonium Cations; Chloride, Bromide, and Dicyanamide Anions
journal, October 2006

  • Canongia Lopes, José N.; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 39
  • DOI: 10.1021/jp063901o

Morphology and intermolecular dynamics of 1-alkyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ionic liquids: structural and dynamic evidence of nanoscale segregation
journal, September 2009

Structure of 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)amide Ionic Liquids with Linear, Branched, and Cyclic Alkyl Groups
journal, July 2013

  • Kashyap, Hemant K.; Santos, Cherry S.; Murthy, N. Sanjeeva
  • The Journal of Physical Chemistry B, Vol. 117, Issue 49
  • DOI: 10.1021/jp403518j

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

  • Parrinello, M.; Rahman, A.
  • Journal of Applied Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.328693

Protic ionic liquids with fluorous anions: physicochemical properties and self-assembly nanostructure
journal, January 2012

  • Shen, Yan; Kennedy, Danielle F.; Greaves, Tamar L.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 22
  • DOI: 10.1039/c2cp40463j

Solvation of an Excess Electron in Pyrrolidinium Dicyanamide Based Ionic Liquids
journal, January 2015

  • Xu, Changhui; Margulis, Claudio J.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 2
  • DOI: 10.1021/jp5108922

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field
journal, January 2016

  • Vergadou, Niki; Androulaki, Eleni; Hill, Jörg-Rüdiger
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 9
  • DOI: 10.1039/C5CP05892A

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Cooperativity in ionic liquids
journal, May 2006

  • Koßmann, Simone; Thar, Jens; Kirchner, Barbara
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2191493

Why are ionic liquid ions mainly associated in water? A Car–Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture
journal, September 2008

  • Spickermann, C.; Thar, J.; Lehmann, S. B. C.
  • The Journal of Chemical Physics, Vol. 129, Issue 10
  • DOI: 10.1063/1.2974098

Anion Effects in Organic Dye-Sensitized Mesoscopic Solar Cells with Ionic Liquid Electrolytes: Tetracyanoborate vs Dicyanamide
journal, December 2010

  • Zhou, Difei; Bai, Yu; Zhang, Jing
  • The Journal of Physical Chemistry C, Vol. 115, Issue 3
  • DOI: 10.1021/jp109803n

Spotlight on ionic liquids
journal, March 2010

  • Castner, Edward W.; Wishart, James F.
  • The Journal of Chemical Physics, Vol. 132, Issue 12
  • DOI: 10.1063/1.3373178

A Solvent-Free, SeCN - /(SeCN) 3 - Based Ionic Liquid Electrolyte for High-Efficiency Dye-Sensitized Nanocrystalline Solar Cells
journal, June 2004

  • Wang, Peng; Zakeeruddin, Shaik M.; Moser, Jacques-E.
  • Journal of the American Chemical Society, Vol. 126, Issue 23
  • DOI: 10.1021/ja048472r

Molecular Dynamics Simulation of Nanostructural Organization in Ionic Liquid/Water Mixtures †
journal, May 2007

  • Jiang, Wei; Wang, Yanting; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 18
  • DOI: 10.1021/jp067142l

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
journal, July 2011

  • Brehm, Martin; Kirchner, Barbara
  • Journal of Chemical Information and Modeling, Vol. 51, Issue 8
  • DOI: 10.1021/ci200217w

Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
journal, November 2009

  • Thar, Jens; Brehm, Martin; Seitsonen, Ari P.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 46
  • DOI: 10.1021/jp908110j

The Smallest Amphiphiles:  Nanostructure in Protic Room-Temperature Ionic Liquids with Short Alkyl Groups
journal, April 2008

  • Atkin, Rob; Warr, Gregory G.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 14
  • DOI: 10.1021/jp801190u

Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

  • Hammersley, A. P.; Svensson, S. O.; Hanfland, M.
  • High Pressure Research, Vol. 14, Issue 4-6, p. 235-248
  • DOI: 10.1080/08957959608201408
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Cyanoborates: Cyanoborates
    journal, July 2019

    • Ignat'ev, Nikolai V.; Finze, Maik
    • European Journal of Inorganic Chemistry, Vol. 2019, Issue 31
    • DOI: 10.1002/ejic.201900403

    Is it possible to control kinetic rates of radical polymerisation in ionic liquids?
    journal, January 2018

    • Low, Kaycee; Wylie, Luke; Scarborough, David L. A.
    • Chemical Communications, Vol. 54, Issue 80
    • DOI: 10.1039/c8cc02012d

    Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations
    journal, January 2019

    • Noh, Chanwoo; Jung, YounJoon
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 13
    • DOI: 10.1039/c8cp07200k

    Electron spectroscopy of ionic liquids: experimental identification of atomic orbital contributions to valence electronic structure
    journal, January 2019

    • Fogarty, Richard M.; Palgrave, Robert G.; Bourne, Richard A.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 35
    • DOI: 10.1039/c9cp02200g

    Valence electronic structure of [EMIM][B(CN) 4 ]: ion-pair vs. bulk description
    journal, January 2019

    • Kuusik, I.; Berholts, M.; Kruusma, J.
    • RSC Advances, Vol. 9, Issue 57
    • DOI: 10.1039/c9ra06762k

    Structure of ionic liquids with cationic silicon-substitutions
    journal, September 2016

    • Wu, Boning; Shirota, Hideaki; Lall-Ramnarine, Sharon
    • The Journal of Chemical Physics, Vol. 145, Issue 11
    • DOI: 10.1063/1.4962257

    Microstructures and dynamics of tetraalkylphosphonium chloride ionic liquids
    journal, December 2017

    • Wang, Yong-Lei; Li, Bin; Sarman, Sten
    • The Journal of Chemical Physics, Vol. 147, Issue 22
    • DOI: 10.1063/1.4995003

    Structural analysis of zwitterionic liquids vs. homologous ionic liquids
    journal, January 2018

    • Wu, Boning; Kuroda, Kosuke; Takahashi, Kenji
    • The Journal of Chemical Physics, Vol. 148, Issue 19
    • DOI: 10.1063/1.5010983

    Structural analysis of ionic liquids with symmetric and asymmetric fluorinated anions
    journal, August 2019

    • Zhao, Man; Wu, Boning; Lall-Ramnarine, Sharon I.
    • The Journal of Chemical Physics, Vol. 151, Issue 7
    • DOI: 10.1063/1.5111643

    Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function
    journal, February 2018

    • García-Negrón, Valerie; Oyedele, Akinola D.; Ponce, Eduardo
    • Journal of Applied Crystallography, Vol. 51, Issue 1
    • DOI: 10.1107/s1600576717016843

    Microstructures and Dynamics of Tetraalkylphosphonium Chloride Ionic Liquids
    text, January 2017

    Relationship between the Relaxation of Ionic Liquid Structural Motifs and That of the Shear Viscosity
    journal, June 2021

    • Amith, Weththasinghage D.; Araque, Juan C.; Margulis, Claudio J.
    • The Journal of Physical Chemistry B, Vol. 125, Issue 23
    • DOI: 10.1021/acs.jpcb.1c03105
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: