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Title: Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains

Abstract

We used X-ray diffraction and molecular dynamics simulations to probe the structures of two families of ionic liquids containing oligoether tails on the cations. Imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)amide ILs with side chains ranging from 4 to 10 atoms in length, including both linear alkyl and oligo-ethylene oxide tails, were prepared. Furthermore, their physical properties, such as viscosity, conductivity and thermal profile, were measured and compared for systematic trends. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidinium ILs increases there is hardly any increase in the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. To complement the experimentally determined properties, molecular dynamics simulations were run on the two ILs with the longest ether chains. Our results point to specific aspects that could be useful for researchers designing ILs for specific applications.

Authors:
 [1];  [2];  [1];  [1];  [3];  [1];  [4];  [2];  [4]
+ Show Author Affiliations
  1. City Univ. (CUNY) Bayside, NY (United States). Dept. of Chemistry
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Chemistry and Chemical Biology
  3. City Univ. (CUNY) Bayside, NY (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
  4. Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1366347
Report Number(s):
BNL-113979-2017-JA
Journal ID: ISSN 0013-4651; R&D Project: CO-004; KC0301010
Grant/Contract Number:  
SC00112704; AC02-98CH10886; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Volume: 164; Journal Issue: 8; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; conductivity; ether; h-bonding; imidazolium; molecular dynamics; pyrrolidinium; structure; viscosity; x-ray

Citation Formats

Lall-Ramnarine, Sharon I., Zhao, Man, Rodriguez, Chanele, Fernandez, Rahonel, Zmich, Nicole, Fernandez, Eddie D., Dhiman, Surajdevprakash B., Castner, Edward W., and Wishart, James F. Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains. United States: N. p., 2017. Web. doi:10.1149/2.0371708jes.
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Lall-Ramnarine, Sharon I., Zhao, Man, Rodriguez, Chanele, Fernandez, Rahonel, Zmich, Nicole, Fernandez, Eddie D., Dhiman, Surajdevprakash B., Castner, Edward W., & Wishart, James F. Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains. United States. https://doi.org/10.1149/2.0371708jes
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Lall-Ramnarine, Sharon I., Zhao, Man, Rodriguez, Chanele, Fernandez, Rahonel, Zmich, Nicole, Fernandez, Eddie D., Dhiman, Surajdevprakash B., Castner, Edward W., and Wishart, James F. Thu . "Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains". United States. https://doi.org/10.1149/2.0371708jes. https://www.osti.gov/servlets/purl/1366347.
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@article{osti_1366347,
title = {Connecting Structural and Transport Properties of Ionic Liquids with Cationic Oligoether Chains},
author = {Lall-Ramnarine, Sharon I. and Zhao, Man and Rodriguez, Chanele and Fernandez, Rahonel and Zmich, Nicole and Fernandez, Eddie D. and Dhiman, Surajdevprakash B. and Castner, Edward W. and Wishart, James F.},
abstractNote = {We used X-ray diffraction and molecular dynamics simulations to probe the structures of two families of ionic liquids containing oligoether tails on the cations. Imidazolium and pyrrolidinium bis(trifluoromethylsulfonyl)amide ILs with side chains ranging from 4 to 10 atoms in length, including both linear alkyl and oligo-ethylene oxide tails, were prepared. Furthermore, their physical properties, such as viscosity, conductivity and thermal profile, were measured and compared for systematic trends. Consistent with earlier literature, a single ether substituent substantially decreases the viscosity of pyrrolidinium and imidazolium ILs compared to their alkyl congeners. Remarkably, as the number of ether units in the pyrrolidinium ILs increases there is hardly any increase in the viscosity, in contrast to alkylpyrrolidinium ILs where the viscosity increases steadily with chain length. Viscosities of imidazolium ether ILs increase with chain length but always remain well below their alkyl congeners. To complement the experimentally determined properties, molecular dynamics simulations were run on the two ILs with the longest ether chains. Our results point to specific aspects that could be useful for researchers designing ILs for specific applications.},
doi = {10.1149/2.0371708jes},
journal = {Journal of the Electrochemical Society},
number = 8,
volume = 164,
place = {United States},
year = {Thu Jun 01 00:00:00 EDT 2017},
month = {Thu Jun 01 00:00:00 EDT 2017}
}
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Works referenced in this record:

Revisiting Ether-Derivatized Imidazolium-Based Ionic Liquids
journal, August 2007

  • Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin
  • The Journal of Physical Chemistry B, Vol. 111, Issue 34
  • DOI: 10.1021/jp073419l

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

OPLS All-Atom Model for Amines:  Resolution of the Amine Hydration Problem
journal, May 1999

  • Rizzo, Robert C.; Jorgensen, William L.
  • Journal of the American Chemical Society, Vol. 121, Issue 20
  • DOI: 10.1021/ja984106u

Fluorescence Probing of Temperature-Dependent Dynamics and Friction in Ionic Liquid Local Environments †
journal, May 2007

  • Funston, Alison M.; Fadeeva, Tatiana A.; Wishart, James F.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 18
  • DOI: 10.1021/jp068298o

Desulfurization Performance of Ether-Functionalized Imidazolium-Based Ionic Liquids Supported on Porous Silica Gel
journal, February 2015

  • Zhao, Ying; Wang, Jianying; Jiang, Haichao
  • Energy & Fuels, Vol. 29, Issue 3
  • DOI: 10.1021/ef502682v

Anti-microbial activities of ionic liquids
journal, December 2002

  • Pernak, Juliusz; Sobaszkiewicz, Kinga; Mirska, Ilona
  • Green Chemistry, Vol. 5, Issue 1
  • DOI: 10.1039/b207543c

Viscosity of (C2–C14) 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids in an extended temperature range
journal, February 2011

  • Tariq, Mohammad; Carvalho, Pedro J.; Coutinho, João A. P.
  • Fluid Phase Equilibria, Vol. 301, Issue 1
  • DOI: 10.1016/j.fluid.2010.10.018

Selective chemical separation of carbondioxide by ether functionalized imidazolium cation based ionic liquids
journal, February 2012

Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series
journal, January 2014

  • Shimizu, Karina; Bernardes, Carlos E. S.; Canongia Lopes, José N.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 2
  • DOI: 10.1021/jp409987d

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

Comparing intermediate range order for alkyl- vs. ether-substituted cations in ionic liquids
journal, January 2012

  • Triolo, Alessandro; Russina, Olga; Caminiti, Ruggero
  • Chemical Communications, Vol. 48, Issue 41
  • DOI: 10.1039/c2cc31550e

Ether- and alcohol-functionalized task-specific ionic liquids: attractive properties and applications
journal, January 2012

  • Tang, Shaokun; Baker, Gary A.; Zhao, Hua
  • Chemical Society Reviews, Vol. 41, Issue 10
  • DOI: 10.1039/c2cs15362a

New experimental evidence supporting the mesoscopic segregation model in room temperature ionic liquids
journal, January 2012

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

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

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

Annealing protocols for pyrrolidinium bis(trifluoromethylsulfonyl)imide type ionic liquids
journal, December 2011

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

Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions
journal, December 2016

  • Wu, Boning; Yamashita, Yuki; Endo, Takatsugu
  • The Journal of Chemical Physics, Vol. 145, Issue 24
  • DOI: 10.1063/1.4972410

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
journal, February 2013

Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996

Electrochemical properties of novel ionic liquids for electric double layer capacitor applications
journal, September 2004

Ionic Liquids:  Ion Mobilities, Glass Temperatures, and Fragilities
journal, June 2003

  • Xu, Wu; Cooper, Emanuel I.; Angell, C. Austen
  • The Journal of Physical Chemistry B, Vol. 107, Issue 25
  • DOI: 10.1021/jp0275894

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

Investigation of PEO-imidazole ionic liquid oligomer electrolytes for dye-sensitized solar cells
journal, May 2007

Physical Properties of Ionic Liquids: Database and Evaluation
journal, December 2006

  • Zhang, Suojiang; Sun, Ning; He, Xuezhong
  • Journal of Physical and Chemical Reference Data, Vol. 35, Issue 4, p. 1475-1517
  • DOI: 10.1063/1.2204959

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
journal, December 2011

  • Li, Song; Bañuelos, José Leobardo; Guo, Jianchang
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 1
  • DOI: 10.1021/jz2013209

Heavy Atom Substitution Effects in Non-Aromatic Ionic Liquids: Ultrafast Dynamics and Physical Properties
journal, July 2010

  • Shirota, Hideaki; Fukazawa, Hiroki; Fujisawa, Tomotsumi
  • The Journal of Physical Chemistry B, Vol. 114, Issue 29
  • DOI: 10.1021/jp1021104

New Ionic Liquids and Their Antielectrostatic Properties
journal, May 2001

  • Pernak, Juliusz; Czepukowicz, Agnieszka; Poźniak, Ryszard
  • Industrial & Engineering Chemistry Research, Vol. 40, Issue 11
  • DOI: 10.1021/ie000689g

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

Complexes of Ionic Liquids with Poly(ethylene glycol)s
journal, March 2010

  • Luo, Shuping; Zhang, Shuai; Wang, Yifeng
  • The Journal of Organic Chemistry, Vol. 75, Issue 6
  • DOI: 10.1021/jo902521w

Differences in Ion Interactions for Isoelectronic Ionic Liquid Homologs
journal, April 2013

  • Lee, Heather Y.; Shirota, Hideaki; Castner, Edward W.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 9
  • DOI: 10.1021/jz400465x

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

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

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

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

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

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

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

Comparative Study of Ether-Based Electrolytes for Application in Lithium–Sulfur Battery
journal, June 2015

  • Carbone, Lorenzo; Gobet, Mallory; Peng, Jing
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 25
  • DOI: 10.1021/acsami.5b02160

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

Synthesis of Pyrrolidinium-Based Poly(ionic liquid) Electrolytes with Poly(ethylene glycol) Side Chains
journal, April 2012

  • Döbbelin, Markus; Azcune, Itxaso; Bedu, Mélanie
  • Chemistry of Materials, Vol. 24, Issue 9
  • DOI: 10.1021/cm203790z

Three commentaries on the nano-segregated structure of ionic liquids
journal, April 2010

  • Shimizu, Karina; Costa Gomes, Margarida F.; Pádua, Agílio A. H.
  • Journal of Molecular Structure: THEOCHEM, Vol. 946, Issue 1-3
  • DOI: 10.1016/j.theochem.2009.11.034

Canonical sampling through velocity rescaling
journal, January 2007

  • Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 126, Issue 1
  • DOI: 10.1063/1.2408420

GROMACS: A message-passing parallel molecular dynamics implementation
journal, September 1995

  • Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R.
  • Computer Physics Communications, Vol. 91, Issue 1-3
  • DOI: 10.1016/0010-4655(95)00042-E

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

Nano-segregation in ionic liquids: scorpions and vanishing chains
journal, January 2013

  • Shimizu, Karina; Bernardes, Carlos E. S.; Triolo, Alessandro
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 38
  • DOI: 10.1039/c3cp52357h

Solute Diffusion in Ionic Liquids, NMR Measurements and Comparisons to Conventional Solvents
journal, September 2013

  • Kaintz, Anne; Baker, Gary; Benesi, Alan
  • The Journal of Physical Chemistry B, Vol. 117, Issue 39
  • DOI: 10.1021/jp405393d

Improved Preparation and Use of Room-Temperature Ionic Liquids in Lipase-Catalyzed Enantio- and Regioselective Acylations
journal, December 2001

  • Park, Seongsoon; Kazlauskas, Romas J.
  • The Journal of Organic Chemistry, Vol. 66, Issue 25
  • DOI: 10.1021/jo015761e

Heat Capacities and Low Temperature Thermal Transitions of 1-Hexyl and 1-Octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide
journal, May 2011

  • Hughes, Thomas J.; Syed, Tauqir; Graham, Brendan F.
  • Journal of Chemical & Engineering Data, Vol. 56, Issue 5
  • DOI: 10.1021/je101213p

Structure–Property Relationships in Ionic Liquids: A Study of the Influence of N(1) Ether and C(2) Methyl Substituents on the Vaporization Enthalpies of Imidazolium-Based Ionic Liquids
journal, November 2013

  • Zaitsau, Dzmitry H.; Yermalayeu, Andrei V.; Verevkin, Sergey P.
  • Industrial & Engineering Chemistry Research, Vol. 52, Issue 47
  • DOI: 10.1021/ie402664c

CL&P: A generic and systematic force field for ionic liquids modeling
journal, February 2012

  • Canongia Lopes, José N.; Pádua, Agílio A. H.
  • Theoretical Chemistry Accounts, Vol. 131, Issue 3
  • DOI: 10.1007/s00214-012-1129-7

A comparison of ether- and alkyl-derivatized imidazolium-based room-temperature ionic liquids: a molecular dynamics simulation study
journal, January 2008

  • Smith, Grant D.; Borodin, Oleg; Li, Liyong
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 41
  • DOI: 10.1039/b808303g

Nanoscale Segregation in Room Temperature Ionic Liquids †
journal, May 2007

  • Triolo, Alessandro; Russina, Olga; Bleif, Hans-Jurgen
  • The Journal of Physical Chemistry B, Vol. 111, Issue 18
  • DOI: 10.1021/jp067705t

CO 2 Solubility in Ether Functionalized Ionic Liquids on Mole Fraction and Molarity Scales
journal, December 2015

  • Kanakubo, Mitsuhiro; Makino, Takashi; Taniguchi, Takayuki
  • ACS Sustainable Chemistry & Engineering, Vol. 4, Issue 2
  • DOI: 10.1021/acssuschemeng.5b00960

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

Low-Melting, Low-Viscous, Hydrophobic Ionic Liquids: Aliphatic Quaternary Ammonium Salts with Perfluoroalkyltrifluoroborates
journal, January 2005

  • Zhou, Zhi-Bin; Matsumoto, Hajime; Tatsumi, Kuniaki
  • Chemistry - A European Journal, Vol. 11, Issue 2
  • DOI: 10.1002/chem.200400817

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

Spontaneous Self-Assembly of Glycolipid Bilayer Membranes in Sugar-philic Ionic Liquids and Formation of Ionogels
journal, October 2001

  • Kimizuka, Nobuo; Nakashima, Takuya
  • Langmuir, Vol. 17, Issue 22
  • DOI: 10.1021/la015523e

Functionalized ionic liquids based on guanidinium cations with two ether groups as new electrolytes for lithium battery
journal, December 2011

Formation of Ether-Functionalized Ionic-Liquid-Based Aqueous Two-Phase Systems and Their Application in Separation of Protein and Saccharides
journal, March 2015

  • Wang, Zhijun; Pei, Yuanchao; Zhao, Jing
  • The Journal of Physical Chemistry B, Vol. 119, Issue 12
  • DOI: 10.1021/jp510984d

Novel Ether-Functionalized Pyridinium Chloride Ionic Liquids for Efficient SO 2 Capture
journal, October 2014

  • Wang, Jian; Zeng, Shaojuan; Bai, Lu
  • Industrial & Engineering Chemistry Research, Vol. 53, Issue 43
  • DOI: 10.1021/ie5027265

Ultrahigh-throughput exfoliation of graphite into pristine ‘single-layer’ graphene using microwaves and molecularly engineered ionic liquids
journal, August 2015

  • Matsumoto, Michio; Saito, Yusuke; Park, Chiyoung
  • Nature Chemistry, Vol. 7, Issue 9
  • DOI: 10.1038/nchem.2315

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

QSPR correlation for conductivities and viscosities of low-temperature melting ionic liquids
journal, January 2008

  • Bini, Riccardo; Malvaldi, Marco; Pitner, William R.
  • Journal of Physical Organic Chemistry, Vol. 21, Issue 7-8
  • DOI: 10.1002/poc.1337

Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions
journal, October 2004

  • Canongia Lopes, José N.; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 43
  • DOI: 10.1021/jp0476545

VMD: Visual molecular dynamics
journal, February 1996

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
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