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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 15
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Original Articles

Molecular electrostatic properties of ions in an ionic liquid

Carlos E. Resende Prado Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK; Laboratorio de Quimica Computacional, Universidade Federal de Sao Carlos, Brazil
,
Mario G. Del Pópolo Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK
,
T. G. A. Youngs Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK
,
Jorge Kohanoff Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK
&
R. M. Lynden-Bell Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK; University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, UKCorrespondence[email protected]
Pages 2477-2483 | Received 10 Mar 2006, Accepted 24 Apr 2006, Published online: 10 Jan 2007

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S. Nespurek, L. Mracek, P. Kubersky, T. Syrovy & A. Hamacek. (2019) Ionic liquids in electrochemical gas sensors and transistors. Molecular Crystals and Liquid Crystals 694:1, pages 1-20.
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Articles from other publishers (40)

Stanislav Nešpůrek, Petr Kuberský, Radek Polanský, Miroslava Trchová, Jakub Šebera & Vladimír Sychrovský. (2022) Raman spectroscopy and DFT calculations of PEDOT:PSS in a dipolar field. Physical Chemistry Chemical Physics 24:1, pages 541-550.
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Yury A. Budkov, Semen V. Zavarzin & Andrei L. Kolesnikov. (2021) Theory of Ionic Liquids with Polarizable Ions on a Charged Electrode. The Journal of Physical Chemistry C 125:38, pages 21151-21159.
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Blessy Rani Selvaraj, Sherin Joy & Ganga Periyasamy. (2020) Charge oscillation dynamics in various imidazolium based ion pairs and their time scale. Chemical Physics 529, pages 110572.
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Kaycee Low, Samuel Y. S. Tan & Ekaterina I. Izgorodina. (2019) An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids. Frontiers in Chemistry 7.
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Ekaterina I. Izgorodina, Zoe L. Seeger, David L. A. Scarborough & Samuel Y. S. Tan. (2017) Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids. Chemical Reviews 117:10, pages 6696-6754.
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Amin Reza Zolghadr, Mohammad Hadi Ghatee & Fatemeh Moosavi. (2016) The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids. Chemical Physics 475, pages 23-31.
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Sinead T. Keaveney, Jason B. Harper & Anna K. Croft. (2015) Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances 5:45, pages 35709-35729.
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Borys Szefczyk & W. Andrzej Sokalski. (2014) Physical Nature of Intermolecular Interactions in [BMIM][PF 6 ] Ionic Liquid . The Journal of Physical Chemistry B 118:8, pages 2147-2156.
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Enrico Bodo & Valentina Migliorati. 2014. The Structure of Ionic Liquids. The Structure of Ionic Liquids 127 148 .
E. Bodo, A. Sferrazza, R. Caminiti, S. Mangialardo & P. Postorino. (2013) A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy . The Journal of Chemical Physics 139:14.
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Sahin Buyukdagli & T. Ala-Nissila. (2013) Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids. The Journal of Chemical Physics 139:4.
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Jason Rigby & Ekaterina I. Izgorodina. (2013) Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids. Phys. Chem. Chem. Phys. 15:5, pages 1632-1646.
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Ekaterina I. Izgorodina. 2012. Ionic Liquids Uncoiled. Ionic Liquids Uncoiled 181 230 .
Florian Dommert, Katharina Wendler, Robert Berger, Luigi Delle Site & Christian Holm. (2012) Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments. ChemPhysChem 13:7, pages 1625-1637.
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Katharina Wendler, Martin Brehm, Friedrich Malberg, Barbara Kirchner & Luigi Delle Site. (2012) Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. Journal of Chemical Theory and Computation 8:5, pages 1570-1579.
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Katharina Wendler, Florian Dommert, Yuan Yuan Zhao, Robert Berger, Christian Holm & Luigi Delle Site. (2012) Ionic liquids studied across different scales: A computational perspective. Faraday Discuss. 154, pages 111-132.
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Ekaterina I. Izgorodina. (2011) Towards large-scale, fully ab initio calculations of ionic liquids. Physical Chemistry Chemical Physics 13:10, pages 4189.
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Tianying Yan, Yanting Wang & Craig Knox. (2010) On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I. The Journal of Physical Chemistry B 114:20, pages 6905-6921.
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Hui Sun, Baofu Qiao, Dongju Zhang & Chengbu Liu. (2010) Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies. The Journal of Physical Chemistry A 114:11, pages 3990-3996.
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C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger & L. Delle Site. (2010) Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk. Phys. Chem. Chem. Phys. 12:8, pages 1817-1821.
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Cinzia Chiappe, Alberto Marra & Andrea Mele. 2010. Carbohydrates in Sustainable Development II. Carbohydrates in Sustainable Development II 177 195 .
R M Lynden-Bell & T G A Youngs. (2009) Simulations of imidazolium ionic liquids: when does the cation charge distribution matter?. Journal of Physics: Condensed Matter 21:42, pages 424120.
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Marco Malvaldi, Samantha Bruzzone, Cinzia Chiappe, Sergey Gusarov & Andriy Kovalenko. (2009) Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory. The Journal of Physical Chemistry B 113:11, pages 3536-3542.
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Tsun-Mei Chang & Liem X. Dang. (2008) Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models. The Journal of Physical Chemistry A 113:10, pages 2127-2135.
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Angus Gray-Weale. (2009) Correlations in the Structure and Dynamics of Ionic Liquids. Australian Journal of Chemistry 62:4, pages 288.
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Ekaterina I. Izgorodina, Maria Forsyth & Douglas R. MacFarlane. (2009) On the components of the dielectric constants of ionic liquids: ionic polarization?. Physical Chemistry Chemical Physics 11:14, pages 2452.
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M Salanne, R Vuilleumier, P A Madden, C Simon, P Turq & B Guillot. (2008) Polarizabilities of individual molecules and ions in liquids from first principles. Journal of Physics: Condensed Matter 20:49, pages 494207.
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Christian Krekeler, Jochen Schmidt, Yuan Yuan Zhao, Baofu Qiao, Robert Berger, Christian Holm & Luigi Delle Site. (2008) Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches. The Journal of Chemical Physics 129:17.
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Tristan G. A. Youngs & Christopher Hardacre. (2008) Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics. ChemPhysChem 9:11, pages 1548-1558.
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B. L. Bhargava, M. Saharay & S. Balasubramanian. (2008) Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters. Bulletin of Materials Science 31:3, pages 327-334.
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Mark N. Kobrak. 2008. Advances in Chemical Physics. Advances in Chemical Physics 85 138 .
B. L. Bhargava, Sundaram Balasubramanian & Michael L. Klein. (2008) Modelling room temperature ionic liquids. Chemical Communications:29, pages 3339.
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Barbara Kirchner. 2010. Ionic Liquids. Ionic Liquids 213 262 .
Mario G. Del PópoloJorge KohanoffRuth M. Lynden-BellCarlos Pinilla. (2007) Clusters, Liquids, and Crystals of Dialkyimidazolium Salts. A Combined Perspective from ab Initio and Classical Computer Simulations. Accounts of Chemical Research 40:11, pages 1156-1164.
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Ruth M. Lynden-Bell, Mario G. Del Pópolo, Tristan G. A. Youngs, Jorge Kohanoff, Christof G. Hanke, Jason B. Harper & Carlos C. Pinilla. (2007) Simulations of Ionic Liquids, Solutions, and Surfaces. Accounts of Chemical Research 40:11, pages 1138-1145.
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N. P. Novoselov, E. S. Sashina, O. G. Kuz’mina & S. V. Troshenkova. (2007) Ionic liquids and their use for the dissolution of natural polymers. Russian Journal of General Chemistry 77:8, pages 1395-1405.
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C. Schröder, T. Rudas, G. Neumayr, W. Gansterer & O. Steinhauser. (2007) Impact of anisotropy on the structure and dynamics of ionic liquids: A computational study of 1-butyl-3-methyl-imidazolium trifluoroacetate. The Journal of Chemical Physics 127:4.
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B. L. Bhargava & S. Balasubramanian. (2007) Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid:  Ab Initio Molecular Dynamics Simulation Studies of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF 6 ]) and the [bmim][PF 6 ]−CO 2 Mixture . The Journal of Physical Chemistry B 111:17, pages 4477-4487.
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Mohammad Hadi Ghatee & Younes Ansari. (2007) Ab initio molecular dynamics simulation of ionic liquids . The Journal of Chemical Physics 126:15.
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Samantha Bruzzone, Marco Malvaldi & Cinzia Chiappe. (2007) A RISM approach to the liquid structure and solvation properties of ionic liquids. Physical Chemistry Chemical Physics 9:41, pages 5576.
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